Colin McMartin

Flexible matching of test ligands to a 3D pharmacophore using a molecular superposition force field: Comparison of predicted and experimental conformations of inhibitors of three enzymes

Colin McMartin, Regine S. Bohacek, R. Bohacek, 1995, J. Comput. Aided Mol. Des..

Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations

Anna Vulpetti, Pieter F. W. Stouten, Colin McMartin, 2004, J. Chem. Inf. Model..

A set of diagnostic bench tests leads to the development of accurate flexible docking algorithms

Colin McMartin, 2017 .

Growmol, A De novo Computer Program, and its Application to Thermolysin and Pepsin: Results of the Design and Synthesis of a Novel Inhibitor

Colin McMartin, Regine S. Bohacek, P. Glunz, 1999 .

Exploring binding site flexibility using a library of binding site models; tools for superposition, classification and morphing with molecular graphics

Colin McMartin, Regine Bohacek, 2013 .

Accurate binding site models can be derived from low quality PDB files using an empirical geometry based force field

Colin McMartin, Regine Bohacek, R. Bohacek, 2013 .

QXP: Powerful, rapid computer algorithms for structure-based drug design

Colin McMartin, Regine S. Bohacek, R. Bohacek, 1997, J. Comput. Aided Mol. Des..

Using structural information for the creative design of molecules

Colin McMartin, Regine S. Bohacek, R. Bohacek, 1999 .