Molecular similarity and diversity approaches in chemoinformatics

Evolving molecules using multi-objective optimization: applying to ADME/Tox

(2010) Sean Ekins et al.   DRUG DISCOVERY TODAY

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

A self-adaptive genetic algorithm-artificial neural network algorithm with leave-one-out cross validation for descriptor selection in QSAR study

(2010) Jingheng Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bioclipse 2: A scriptable integration platform for the life sciences

(2009) Ola Spjuth et al.   BMC BIOINFORMATICS

Searching Fragment Spaces with Feature Trees

(2009) Uta Lessel et al.   Journal of Chemical Information and Modeling

How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space

(2009) Andreas Bender et al.   Journal of Chemical Information and Modeling

Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection

(2009) Aysha Al Khalifa et al.   Journal of Chemical Information and Modeling

Three-Dimensional Pharmacophore Methods in Drug Discovery

(2009) Andrew R. Leach et al.   JOURNAL OF MEDICINAL CHEMISTRY

Concept of CombinatorialDe NovoDesign of Drug-like Molecules by Particle Swarm Optimization

(2008) Markus Hartenfeller et al.   Chemical Biology & Drug Design

A novel hybrid ultrafast shape descriptor method for use in virtual screening

(2008) Edward O Cannon et al.   Chemistry Central Journal

Self-Organizing Maps in Drug Discovery: Compound Library Design, Scaffold-Hopping, Repurposing

(2008) P. Schneider et al.   CURRENT MEDICINAL CHEMISTRY

Coverage and bias in chemical library design

(2008) Elisabet Gregori-Puigjané et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

New directions in library design and analysis

(2008) Valerie J Gillet   CURRENT OPINION IN CHEMICAL BIOLOGY

Comparison of Similarity Coefficients for Clustering and Compound Selection

(2008) Maciej Haranczyk et al.   Journal of Chemical Information and Modeling

A Scalable Approach to Combinatorial Library Design for Drug Discovery

(2007) Puneet Sharma et al.   Journal of Chemical Information and Modeling