Bibliography

Interaction Perception

Cavallo-2016
G. Cavallo, P. Metrangolo, R. Milani, T. Pilati, A. Priimagi, G. Resnati, and G. Terraneo,
The Halogen Bond
Chemical Reviews Vol. 116 no. 4, pp. 2478-–2601, 2016
Bissantz-2010
C. Bissantz, B. Kuhn, and M. Stahl,
A medicinal chemist’s guide to molecular interactions,
Journal of Medicinal Chemistry Vol. 53 no. 14, pp. 5061–5084, 2010
Kumar-2002
S. Kuma and R. Nussinov,
Relationship between ion pair geometries and electrostatic strengths in proteins,
Biophysical Journal, Vol. 83 no. 3, pp. 1595–-1612, 2002.
Marcou-2007
G. Marcou, and D. Rognan,
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints
Journal of Chemical Information and Modeling Vol. 47 no. 1, pp. 195–-207, 2007

Drug-likeness

Bemis-1996
Guy W. Bemis and Mark A. Murcko,
The Properties of Known Drugs. 1. Molecular Frameworks,
Journal of Medicinal Chemistry, Vol. 39, pp. 2887–2893 1996,
Lipinski-1997
Lipinski, C.A., Lombardo, F., Dominy, B.W. and Feeney, P.J.,
Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings,
Advanced Drug Delivery Reviews, Vol. 23, pp. 3-25, 1997

Validating Protein-Ligand Structures

Warren-2012
G. L.Warren, T. D. Do, B. P. Kelley, A. Nicholls, and S. D. Warren,
Essential considerations for using protein-ligand structures in drug discovery
Drug Discovery Today Vol. 17 no. 23–24, pp. 1270–1281, 2012

Ramachandran Plot

Vincent-2010
Vincent B. Chen, W. Bryan Arendall III, Jeffrey J. Headd, Daniel A. Keedy, Robert M. Immormino, Gary J. Kapral, Laura W. Murray, Jane S. Richardson, David C. Richardson,
MolProbity: all-atom structure validation for macromolecular crystallography.
Acta Crystallographica, D66, pp. 12–21, 2010

Color References

MillsDean-1996
J.E.J. Mills and P.M. Dean,
Three-dimensional hydrogen-bond geometry and probability information from a crystal survey,
Journal of Computer-Aided Molecular Design, Vol. 10, pp. 607, 1996.