Introduction

The Classic Lead Optimization Package includes many floes from the previous OpenEye Classic Floes Package. The floes contained here replicate some behavior and functionality of certain OpenEye applications. The general applications are defined here.

BROOD generates bioisosteric analogs by replacing user-specified portions of the lead with fragments that have similar shape and electrostatics but with potentially novel connectivity and chemistry.

CHOMP can fragment molecules and generate a BROOD fragment database collection, which can be used as an input in BROOD floes.

GamePlan analyzes a protein and a bound or docked ligand to formulate hypotheses for ligand modification and identify sites where water is stabilizing or destabilizing.

Freeform is a tool for evaluating small molecule solvation free energy.

Posit poses multiple ligands against multiple receptors and calculates the probability of posed structures.