Journal of Computer-Aided Molecular Design

5,10-Methylene-5,6,7,8-tetrahydrofolate conformational transitions upon binding to thymidylate synthase: molecular mechanics and continuum solvent studies

Book Review: Andrew R. Leach and Valerie J. Gillet. An Introduction to Chemoinformatics.

Comparing the performance of meta-classifiers - a case study on selected imbalanced data sets relevant for prediction of liver toxicity

Comparison of correlation vector methods for ligand-based similarity searching

Computational models to predict blood-brain barrier permeation and CNS activity

Development and testing of a de novo drug-design algorithm

Human topoisomerase I poisoning: docking protoberberines into a structure-based binding site model

Relative free energies of binding to thymidylate synthase of 2- and/or 4-thio and/or 5-fluoro analogues of dUMP

Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin

Statistical variation in progressive scrambling

TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethylene