FastROCS Plus

Description

Overlays a FastROCS collection onto up to 200 shape or molecule queries and outputs a single FastROCS hit list using the best result (i.e., highest similarity to any query) to rank molecules. This floe also optionally re-scores the top FastROCS molecules with ROCS, Docking and a consensus of both, creating a separate hit list for each.

fastrocs_plus_flow_chart

Flow chart of how this floe work.

See also

Pareto Frontier Explanation for an explanation of the consensus method optionally used by this floe.

This floe is used in the following tutorials

Details

Title : FastROCS Plus
Tags : Large Scale Floes Screening Virtual fastrocs rocs docking
Python Name : #02_fastrocs

Parameters

Inputs

  • Input Query Dataset(s) One or more datasets containing molecules and/or shape queries. Queries can come from multiple datasets or a single dataset with one or more queries. The ‘2D Sketcher’ can also be used to create a query, in which case a reasonable set of conformers of the sketched molecule will be generated and used as queries (see ‘Query Conformer Generation Mode’ option parameter). The total number of queries is limited to 200. Compute costs will scale roughly linearly with the number of queries PLUS 10,i.e., cost is roughly proportional to <number of queries + 10>.
    Type : data_source
    Required : True
    Python Name : input_query_datasets
  • FastROCS Input Collection FastROCS collection to screen against. OpenEye supplied several pre-generated vendor molecule collections in Organization Data. The ‘Prepare Giga Collections’ or ‘Giga Docking Collection to Hi-res FastROCS Collection’ floes can also be used to create suitable collections for this floe.
    Type : collection_source
    Required : True
    Python Name : fastrocs_input_collection
  • Design Unit(s) (Optional) If a design unit is supplied here the top scoring molecules from FastROCS will be docked to the design unit and the results outputted in a separate hit list. Up to 10 design units can be supplied from one or more datasets. If multiple design units are supplied the specific a single docking hit list is still created using the score from the best design unit for each docked molecule (see the ‘Dock Re-scoring Mode’ parameter description).’
    Type : data_source
    Required : False
    Python Name : design_units_optional
  • Shape Query(s) for ROCS Re-scoring (Optional) Optional dataset(s) with one or more shape queries to be used for the ROCS re-scoring IN PLACE of the queries passed to ‘Input Query Dataset(s)’. This dataset only accepts shape queries, not molecule queries. This parameter allows the ROCS re-scoring step to use shape queries that are not supported by FastROCS (e.g. shape queries with grids). If a dataset(s) is supplied to this parameter ROCS re-scoring will automatically be turned on and the setting of the ‘Options: Re-scoring -> ROCS Re-scoring Mode’ parameter will be ignored.
    Type : data_source
    Required : False
    Python Name : shape_querys_for_rocs_re_scoring_optional

Outputs

  • FastROCS Hit List Dataset Output dataset that will contain the top hits directly from FastROCS.
    Type : dataset_out
    Required : True
    Default : FastROCS Hit List
    Python Name : fastrocs_hit_list_dataset
  • FastROCS Novelty Hit List Dataset Molecules in this output dataset will be sorted by FastROCS score. The molecule in this hit list contain molecules that tend to have high 3D similarity and low 2D similarity to the query(s).
    Type : dataset_out
    Required : True
    Default : FastROCS Novelty Hit List
    Python Name : fastrocs_novelty_hit_list_dataset
  • ROCS Hit List Dataset Output hit list dataset from ROCS re-scoring of the top FastROCS hits. This dataset will not be created if the ‘ROCS Re-scoring Mode’ parameter is set to ‘Off’.
    Type : dataset_out
    Required : True
    Default : ROCS Hit List
    Python Name : rocs_hit_list_dataset
  • ROCS Novelty Hit List Dataset Molecules in this output dataset will be sorted by ROCS score. The molecule in this hit list contain molecules that tend to have high 3D similarity and low 2D similarity to the query(s).
    Type : dataset_out
    Required : True
    Default : ROCS Novelty Hit List
    Python Name : rocs_novelty_hit_list_dataset
  • Dock Hit List Dataset Output hit list dataset from docking the top FastROCS hits. This dataset will only be created if at least one design unit is supplied to the ‘Design Unit(s) (Optional)’ parameter.
    Type : dataset_out
    Required : True
    Default : Dock Hit List
    Python Name : dock_hit_list_dataset
  • Consensus ROCS Hit List Dataset Consensus output hit list ranked by ROCS Combo Tanimoto. This hit list will only be created if both ROCS and Dock re-scoring are enabled (see the ‘Design Unit(s) (Optional)’ and ‘ROCS Re-scoring Mode’ parameters).
    Type : dataset_out
    Required : True
    Default : Consensus ROCS Hit List
    Python Name : consensus_rocs_hit_list_dataset
  • Consensus Dock Hit List Dataset Consensus output hit list ranked by docking score. This hit list will only be created if both ROCS and Dock re-scoring are enabled (see the ‘Design Unit(s) (Optional)’ and ‘ROCS Re-scoring Mode’ parameters).
    Type : dataset_out
    Required : True
    Default : Consensus Dock Hit List
    Python Name : consensus_dock_hit_list_dataset
  • Output Query Dataset This output dataset will contain a copy of the input queries (see the ‘Input Query Dataset(s)’ parameter). In addition to the query, this dataset will include an integer id field that also appears in the ROCS/FastROCS hit list records so the query associated with the molecule can be identified (This is primarily useful when multiple queries are used). Note that if the ‘Shape Query(s) for ROCS Re-scoring (Optional)’ is specified this dataset will not contain the queries used for FastROCS but not ROCS re-scoring (see the ‘Outputs-> Output ROCS Re-score Shape Query Dataset’ parameter in that case).
    Type : dataset_out
    Required : True
    Default : FastROCS Queries
    Python Name : output_query_dataset
  • Output ROCS Re-score Shape Query Dataset This output dataset will contain a copy of the input shape query(s) set to ‘Shape Query(s) for ROCS Re-scoring (Optional)’. If the ‘Shape Query(s) for ROCS Re-scoring (Optional)’ is not specified this dataset will not be createdbecause the query(s) for ROCS re-scoring will be the same as those for FastROCS (see the ‘Outputs -> Output Query Dataset’ parameter).In addition to the query, this dataset will include and integer id field that also appears in the ROCS hit list records so the query associated with the molecule can be identified. (This is primarily useful when multiple shape queries are used.)
    Type : dataset_out
    Required : True
    Default : ROCS Re-score Shape Queries
    Python Name : output_rocs_re_score_shape_query_dataset
  • Design Unit Dataset Output dataset with a copy of the input design unit(s) (see the ‘Design Unit(s) (Optional)’ parameter). In addition to the design unit this dataset will include an integer id field. This id will also appear in the dock hit list records so the design unit associated with the molecule can be identified. (This is primarily useful when multiple design units are used.)This dataset will only be created if design units are sent to this floe.
    Type : dataset_out
    Required : True
    Default : Design Units
    Python Name : design_unit_dataset
  • Raw Results Collection (Optional) The name of an output collection that will contain a number of molecules approximately equal to the setting of ‘Options: Advanced -> Number of Molecules to Re-score’. If either ROCS or Docking re-scoring is turned on (ROCS is on by default) this collection will contain the entire set of top scoring FastROCS molecules that were re-scoring. If both ROCS and Docking re-scoring are turned off the collection will contain the top scoring FastROCS molecules. The format of the individual shards of the collection are .oedb which, if downloaded locally, can be read with the toolkits OEReadMolRecords function. If this parameter is not specified this output collection will not be created.
    Type : collection_sink
    Required : False
    Python Name : raw_results_collection_optional
  • Temporary Collection This collection is created by the floe for internal use during the run and is automatically deleted by the floe when it finishes.
    Type : collection_sink
    Required : True
    Default : FastROCS Temporary Collection
    Python Name : temporary_collection

Options

  • Hit List Size Size of all output hit lists. (Max value 100,000, Min Value 1000).
    Type : integer
    Required : True
    Default : 10000
    Range : 1000 to 100000
    Python Name : hit_list_size
  • FastROCS Similarity Type Type of FastROCS Similarity to use to rank molecules sent to the FastROCS, ROCS and consensus ROCS hit lists. This method will also be used by ROCS re-scoring if it is enabled (ROCS re-scoring is enabled by default) and shape queries explicitly for the ROCS re-scoring have not been set using the ‘Shape Query(s) for ROCS Re-scoring’ parameter.
    Type : string
    Required : False
    Default : Tanimoto Combo
    Choices :Tanimoto Combo, Ref Tversky, Fit Tversky, Shape Tanimoto, Shape Ref Tversky, Shape Fit Tversky
    Python Name : fastrocs_similarity_type

Options: Query

  • Query Conformer Generation Mode Method used to generate conformer(s) of the molecules queries (shape queries are always accepted as is).

‘input’: Uses conformer of the molecule query as is (molecule queries without coordinates will fail in this mode).

‘omega’: Generate query molecule conformations with omega.

‘dock’: Use the best pose of the query molecule docked to the design unit(s) This mode requires that design units be supplied to the ‘Design Unit(s) (Optional)’ parameter.

‘auto’Molecule queries with 3d coordinates will be used as is. Molecules queries without 3d coordinates will used ‘dock’ mode if design unit(s) are supplied to the floe and ‘omega’ mode otherwise.
Type : string
Required : False
Default : auto
Choices :input, omega, dock, auto
Python Name : query_conformer_generation_mode
  • Multi Conformer Mol Query Mode Controls how query molecules with multiple conformers are handled.

‘fail’: records with molecule with multiple conformers will fail.

‘active’: The active conformer of the molecule (this is typically the first conformer and often lowest energy) will be used.

‘first10’ : The first 10 conformers of the molecule will be used.

‘limit’: All conformers of the molecule up to this cubes limit for total queries.

‘all’ : all conformers of the molecule will be used as queries.

WARNING: using ‘all’ or ‘limit’ can significantly increase the cost of the floe.
Type : string
Required : False
Default : first10
Choices :fail, active, first10, limit, all
Python Name : multi_conformer_mol_query_mode

Options: FastROCS

  • Number of FastROCS Random Starts If specified FastROCS will used the specified number of random starting orientations for each conformer being overlayed with FastROCS. If unspecified the default 4 inertial starts will be used. Compute time (i.e., cost) scales roughly linearly with the number of starts.
    Type : integer
    Required : False
    Range : 4 to 100
    Python Name : number_of_fastrocs_random_starts
  • Shape Only FastROCS Overlay If set to ‘On’ FastROCS will overlay molecules using shape only ignoring color. If set to ‘Off’ FastROCS will overlay molecules using shape&color. Note that this parameters affects the overlay process, but not the scoring. E.g., the overlay can be done with shape while the scoring is done with shape and color.
    Type : boolean
    Required : False
    Default : False
    Choices :True, False
    Python Name : shape_only_fastrocs_overlay

Options: Re-scoring

  • Number of Molecules to Re-score The number of top scoring molecules from FastROCS that will be sent to any of the enabled post-processing methods (ROCS and/or Docking). Note that the outputted hit lists will still be of the size specified by the ‘Hit List Size’ parameter, which is generally smaller than this number. Maximum allowed value 100,000,000. Minimum allowed value is 100,000.
    Type : integer
    Required : False
    Default : 100000
    Range : 100000 to 100000000
    Python Name : number_of_molecules_to_re_score
  • ROCS Re-scoring Mode Type of ROCS re-scoring to do on the top scoring molecule from FastROCS if ‘Shape Query(s) for ROCS Re-scoring (Optional)’ is not specified (if it is specified this parameter is ignored and ROCS rescoring will be done with the shape query(s)). ‘Off’ : Turns of ROCS re-scoring of the top FastROCS Molecules. ‘Best FastROCS Query’: Overlay molecules onto the query FastROCS selected as the best query for the molecule. ‘All Queries’: Overlay molecules onto all queries and output the best overlay. WARNING: ‘All Queries’ mode can result in significant compute costs if there are many queries and molecules to re-score.
    Type : string
    Required : False
    Default : Best FastROCS Query
    Choices :Off, Best FastROCS Query, All Queries
    Python Name : rocs_re_scoring_mode
  • Number of ROCS Re-scoring Random Starts If specified ROCS re-scoring will used the specified number of random starting orientations for each conformer being overlayed. If unspecified the default 4 inertial starts will be used. Compute time scales roughly linearly with the number of starts.
    Type : integer
    Required : False
    Range : 4 to 100
    Python Name : number_of_rocs_re_scoring_random_starts
  • ROCS Re-scoring Shape Query Similarity Type Similarity type to use in the ROCS Re-scoring step when shape queries for ROCS re-scoring have been set with the ‘Inputs -> Shape Query(s) for ROCS Re-scoring (Optional)’ parameter. This parameter is ignored if ‘Inputs -> Shape Query(s) for ROCS Re-scoring (Optional)’ is not set.
    Type : string
    Required : False
    Default : Tanimoto Combo
    Choices :Tanimoto Combo, Ref Tversky, Fit Tversky, Shape Tanimoto, Shape Ref Tversky, Shape Fit Tversky
    Python Name : rocs_re_scoring_shape_query_similarity_type
  • Dock Re-scoring Mode Docking method to use to dock the top scoring molecules from FastROCS when design units are supplied to the floe (see ‘Design Unit(s) Optional’ parameter). ‘Fred’ is the default structure based scoring method. ‘Hybrid’ biases the the docking towards poses that overlay the crystallographic ligand (the design unit(s) must have a bound ligand). ‘FastFred’ is a faster variant of ‘Fred’ (typically ~2x faster) that samples less and uses a simpler scoring function in the initial stages of docking. This parameter also determines how the ‘best design unit’ is selected when multiple design units are supplied to the floe. For ‘Fred’ and ‘FastFred’ mode ‘best design unit’ is the design unit with the best docking score, and for ‘Hybrid’ the ‘best design unit’ is the design unit with the most similar bound ligand. With multiple design units ‘Hybrid’ is a much more computationally efficient because each molecule is only docked once to the design unit with the most similar bound ligand, while ‘Fred’ and ‘FastFred’ modes dock each molecule to all the design units to determine which one gives the lowest score.
    Type : string
    Required : False
    Default : Fred
    Choices :Fred, Hybrid, Fast Fred
    Python Name : dock_re_scoring_mode
  • Consensus Max Pareto Rank When re-scoring with both docking and rocs each molecule will get a pareto dominance rank based on the docking score and rocs similarity. Molecules with a pareto dominance rank higher than this number will be filtered out of the consensus hit lists. Minimum allowed value 0. Maximum allowed value 10.
    Type : integer
    Required : False
    Default : 4
    Range : 0 to 25
    Python Name : consensus_max_pareto_rank

Options: Novelty

  • Novelty Fingerprint Type Type of fingerprint to use to identify molecules that are 2D dissimilar to the query molecule in 2D space.
    Type : string
    Required : False
    Default : Circular
    Choices :Circular, Path, Tree
    Python Name : novelty_fingerprint_type
  • Novelty Pareto Max Rank In the pareto consensus for novelty this is the maximum pareto domiance rank that will be allowed. Setting this to higher values will cause more molecule to appear in the FastROCS and ROCS novelty hit lists. Max value 10
    Type : integer
    Required : False
    Default : 10
    Range : 0 to 25
    Python Name : novelty_pareto_max_rank

GPU Hardware

These parameters control the AWS instance type the FastROCS Cube will use. There is in general no reason to adjust these. They are exposed because overall demand for GPU instances on AWS has occasionally been very high and this has led to extremely long run times for this floe as it waits for GPU instances in some circumstances.

  • FastROCS Instance Type The instances excluded by default are known to be not cost effective for FastROCS.
    Type : string
    Required : False
    Default : !g4dn.metal,!g5.12xlarge,!g5.24xlarge,!g5.48xlarge,!g4dn.12xlarge,!g3s.,!p3.
    Python Name : fastrocs_instance_type
  • Spot instance policy for FastROCS GPU Instance. To run on SPOT instances use the default setting of ‘preferred’. To run on ON-DEMAND instances set the value to ‘prohibited’. ON-DEMAND instances typically cost x3-4 more than SPOT instances, but are more available than SPOT instances when overall demand for GPUs on AWS is high.
    Type : string
    Required : False
    Default : Preferred
    Choices :Allowed, Preferred, NotPreferred, Prohibited, Required
    Python Name : spot_instance_policy_for_fastrocs_gpu_instance

Input Fields

These parameters specify the fields on the input datasets and/or collections these floes read data from. Note that parameters identifying a molecule field are special. If left empty the floe will read the molecule from the primary (i.e., default) molecule field on the input record. The primary molecule of a dataset can be identified in the UI by looking for star on its field badge.

  • Input Query Mol Field Field on the input query dataset(s) with the query molecules. If unspecified the primary (i.e., default) molecule field will be used.
    Type : field_parameter::mol
    Required : False
    Python Name : input_query_mol_field
  • Input Shape Query Field Field on the input query dataset(s) with the shape query to search against. If unspecified each record will be searched for a single shape query.
    Type : field_parameter
    Required : False
    Python Name : input_shape_query_field
  • Query Design Unit Field Field on the query dataset(s) passed to ‘Input Query Dataset(s)’ holding a design unit with a ligand to use as the query. If unspecified the floe will use whatever design unit it can find on any field of each record, provided the record does not have multiple fields with design units.
    Type : field_parameter
    Required : False
    Python Name : query_design_unit_field
  • Dock Design Unit Field Field on the datasets passed to ‘Design Unit(s) (Optional)’) that contains the design unit(s) to dock to. If unspecified the floe will use whatever design unit it can find on any field of each record, provided the record does not have multiple fields with design units.
    Type : field_parameter
    Required : False
    Python Name : dock_design_unit_field
  • Dock Receptor Field Field on the datasets passed to ‘Design Unit(s) (Optional)’) that contains and old style receptor molecule to dock to. If unspecified the primary molecule field will be used.
    Type : field_parameter::mol
    Required : False
    Python Name : dock_receptor_field

Output Fields

These parameters allow the user to change the default output fields this floe creates in the output datasets and/or collections. Note that parameters identifying a molecule field are special. If a molecule field is left empty the floe writes the molecule to the primary (i.e., default) molecule field of the record. The primary molecule of a dataset can be identified in the UI by looking for star on its field badge. CAUTION: If these parameters are modified the modifications must also be applied to the input fields of downstream floes that read fields written by this floe. If the downstream floe does not support specifying the input field then they may not work properly with the output of this floe if these settings are modified.

  • Overlay Molecule Field Field on the output records that will hold the structure of the molecule overlayed by ROCS or FastROCS.
    Type : field_parameter::mol
    Required : False
    Default : Overlay Molecule
    Python Name : overlay_molecule_field
  • Tanimoto Combo Field Output field with the Tanimoto Combo. This field will only be created if the score type is FastROCS Similarity Type is Tanimoto Combo. The value in this field is a duplicate of the value in Combo Similarity.
    Type : field_parameter::float
    Required : False
    Default : Tanimoto Combo
    Python Name : tanimoto_combo_field
  • Tanimoto Color Field Output field with the Color Tanimoto. This field will only be created if the score type is FastROCS Similarity Type is Tanimoto Combo. The value in this field is a duplicate of the value in Color Similarity.
    Type : field_parameter::float
    Required : False
    Default : Color Tanimoto
    Python Name : tanimoto_color_field
  • Tanimoto Shape Field Output field with the Shape Tanimoto. This field will only be created if the score type is FastROCS Similarity Type is Tanimoto Combo. The value in this field is a duplicate of the value in Shape Similarity.
    Type : field_parameter::float
    Required : False
    Default : Shape Tanimoto
    Python Name : tanimoto_shape_field
  • Tversky Combo Field Output field with the Tversky Combo. This field will only be created if the score type is FastROCS Similarity Type is Fit Tversky or Ref Tversky. The value in this field is a duplicate of the value in Combo Similarity.
    Type : field_parameter::float
    Required : False
    Default : Tversky Combo
    Python Name : tversky_combo_field
  • Tversky Color Field Output field with the Color Tversky. This field will only be created if the score type is FastROCS Similarity Type is Fit Tversky or Ref Tversky. The value in this field is a duplicate of the value in Color Similarity.
    Type : field_parameter::float
    Required : False
    Default : Color Tversky
    Python Name : tversky_color_field
  • Tversky Shape Field Output field with the Shape Tversky. This field will only be created if the score type is FastROCS Similarity Type is Fit Tversky or Ref Tversky. The value in this field is a duplicate of the value in Shape Similarity.
    Type : field_parameter::float
    Required : False
    Default : Shape Tversky
    Python Name : tversky_shape_field
  • Best Query Field Output field for the query with the highest similarity to the fit molecule.
    Type : field_parameter::mol
    Required : False
    Default : Query
    Python Name : best_query_field
  • Best Query ID Field Output field for the ID of the query with the highest similarity to the molecule. This identifier will also appear in the dataset specified by the ‘Output Query Dataset’ parameter.
    Type : field_parameter::int
    Required : False
    Default : Query ID
    Python Name : best_query_id_field
  • Best Query Link Field Output field for a link to the query with the highest similarity to the molecule. The link will point to the query in the dataset specified by the ‘Output Query Dataset’ parameter.
    Type : field_parameter::link
    Required : False
    Default : Query Link
    Python Name : best_query_link_field
  • Bemis Murcko Field Output field for the Bemis Murcko core SMILES.
    Type : field_parameter::string
    Required : False
    Default : Bemis Murcko
    Python Name : bemis_murcko_field
  • Bemis Murcko ID Field Output Field with an integer ID of the Bemis Murcko core. All molecules with the same Bemis Murcko core SMILES will have the same ID, and those with different Bemis Murcko core SMILES will have different IDs. The IDs starts at 1 and increments by 1 each time a new Bemis Murcko core is seen. Thus this integer ID identifier depends on the order the records are passed unlike the Bemis Murcko core SMILES itself.
    Type : field_parameter::int
    Required : False
    Default : Bemis Murcko ID
    Python Name : bemis_murcko_id_field
  • Bemis Murcko Rank Field Integer Field with the rank of the molecule within its Bemis Murcko family (i.e., the rank the molecule would have if the if the hit list contained only the molecules with the same Bemis Murcko core SMILES)
    Type : field_parameter::int
    Required : False
    Default : Bemis Murcko Rank
    Python Name : bemis_murcko_rank_field
  • Hetero Bemis Murcko Field Output field for the Hetero Bemis Murcko core SMILES.
    Type : field_parameter::string
    Required : False
    Default : Hetero Bemis Murcko
    Python Name : hetero_bemis_murcko_field
  • Hetero Bemis Murcko ID Field Output Field with an integer ID of the Hetero Bemis Murcko core. All molecules with the same Hetero Bemis Murcko core SMILES will have the same ID, and those with different Hetero Bemis Murcko core SMILES will have different IDs. The IDs starts at 1 and increments by 1 each time a new Hetero Bemis Murcko core is seen. Thus this integer ID identifier depends on the order the records are passed unlike the Hetero Bemis Murcko core SMILES itself.
    Type : field_parameter::int
    Required : False
    Default : Hetero Bemis Murcko ID
    Python Name : hetero_bemis_murcko_id_field
  • Hetero Bemis Murcko Rank Field Integer Field with the rank of the molecule within its Hetero Bemis Murcko family (i.e., the rank the molecule would have if the if the hit list contained only the molecules with the same Hetero Bemis Murcko core SMILES)
    Type : field_parameter::int
    Required : False
    Default : Hetero Bemis Murcko Rank
    Python Name : hetero_bemis_murcko_rank_field
  • Docked Molecule Field Output field for the docked molecule. This field will only be created on the output records if design units are supplied to this floe.
    Type : field_parameter::mol
    Required : False
    Default : Docked Molecule
    Python Name : docked_molecule_field
  • Docked Score Field Output field for the score of the docked molecule. This field will only be created on the output records if design units are supplied to this floe.
    Type : field_parameter::float
    Required : True
    Default : Chemgauss4
    Python Name : docked_score_field
  • Design Unit ID Field Output field for the ID of the design unit the molecule scores best in. This field will only be created on the output records if design units are supplied to this floe.
    Type : field_parameter::int
    Required : False
    Default : Design Unit ID
    Python Name : design_unit_id_field
  • Design Unit Link Field Output field for a Link to the design unit the molecule scores best in. This field will only be created on the output records if design units are supplied to this floe.
    Type : field_parameter::link
    Required : False
    Default : Design Unit Link
    Python Name : design_unit_link_field
  • Steric Score Field Output field for the steric score component of the docked molecule. This field will only be created on the output records if design units are supplied to this floe and this parameter is specified.
    Type : field_parameter::float
    Required : False
    Python Name : steric_score_field
  • Clash Score Field Output field for the clash score component of the docked molecule. This field will only be created on the output records if design units are supplied to this floe and this parameter is specified.
    Type : field_parameter::float
    Required : False
    Python Name : clash_score_field
  • Protein Desolv Score Field Output field for the protein desolvation score component of the docked molecule. This field will only be created on the output records if design units are supplied to this floe and this parameter is specified.
    Type : field_parameter::float
    Required : False
    Python Name : protein_desolv_score_field
  • Ligand Desolv Score Field Output field for the ligand desolvation score component of the docked molecule. This field will only be created on the output records if design units are supplied to this floe and this parameter is specified.
    Type : field_parameter::float
    Required : False
    Python Name : ligand_desolv_score_field
  • Ligand Desolv HB Score Field Output field for the ligand desolvation hydrogen bond score component of the docked molecule. This field will only be created on the output records if design units are supplied to this floe and this parameter is specified.
    Type : field_parameter::float
    Required : False
    Python Name : ligand_desolv_hb_score_field
  • Hydrogen Bond Score Field Output field for the hydrogen bond score component of the docked molecule. This field will only be created on the output records if design units are supplied to this floe and this parameter is specified.
    Type : field_parameter::float
    Required : False
    Python Name : hydrogen_bond_score_field
  • Consensus Pareto Dominance Rank Field Integer field on the output record holding the pareto dominance rank of the record.
    Type : field_parameter::int
    Required : True
    Default : Pareto Rank
    Python Name : consensus_pareto_dominance_rank_field
  • Highest 2D Tanimoto Output field for each molecules highest 2D Tanimoto to any query. This Tanimoto value is used to generate the FastROCS and ROCS novelty output hit lists
    Type : field_parameter::float
    Required : True
    Default : 2D Tanimoto
    Python Name : highest_2d_tanimoto
  • Most 2D Similar Query SMILES Field Output field holding the SMILES of the query molecule with the highest Tanimoto to the output molecule.
    Type : field_parameter::string
    Required : False
    Default : Most 2D Similar Query SMILES
    Python Name : most_2d_similar_query_smiles_field
  • Most 2D Similar Query Title Field Output field holding the Title of the query molecule with the highest Tanimoto to the output molecule.
    Type : field_parameter::string
    Required : False
    Default : Most 2D Similar Query Title
    Python Name : most_2d_similar_query_title_field
  • Fingerprint Type Field Output field holding the name of the type of fingerprint used in the 2D calculation. This field will only be added to the output if a value is entered for this parameter.
    Type : field_parameter::string
    Required : False
    Python Name : fingerprint_type_field