• Publications
  • Influence
An Introduction to Chemoinformatics
TLDR
An introduction to chemoinformatics, a new branch of computational chemistry that deals with the representation of molecular structures, the calculation of molecular descriptors and the construction of mathematical models. Expand
  • 285
  • 12
  • PDF
Three-dimensional pharmacophore methods in drug discovery.
Andrew R. Leach,* ) Valerie J. Gillet, Richard A. Lewis, and Robin Taylor Computational and Structural Chemistry, GlaxoSmithKline Research & Development, Gunnels Wood Road, Stevenage, HertfordshireExpand
  • 268
  • 8
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
TLDR
Three commercially available pharmacophore generation programs, Catalyst/HipHop, DISCO and GASP, were compared on their ability to generate known pharmacophores deduced from protein-ligand complexes extracted from the Protein Data Bank. Expand
  • 97
  • 5
  • PDF
Data mining of search engine logs
  • 17
  • 5
Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst
TLDR
We compare different conformational analysis methods to determine if one was superior to the others for pharmacophore generation using Catalyst/HypoGen. Expand
  • 70
  • 3
Optimizing the Size and Configuration of Combinatorial Libraries
TLDR
This paper addresses a major issue in library design, namely how to efficiently optimize the library size (number of products) and configuration simultaneously with other properties such as diversity, cost, and drug-like physicochemical property profiles. Expand
  • 39
  • 3
The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries
TLDR
We show that dissimilarity-based compound selection, which attempts to maximize diversity in the reactant pools, results in noticeably less diverse libraries than if the selection is performed at the product level. Expand
  • 129
  • 2
Multiobjective optimization in quantitative structure-activity relationships: deriving accurate and interpretable QSARs.
Deriving quantitative structure-activity relationship (QSAR) models that are accurate, reliable, and easily interpretable is a difficult task. In this study, two new methods have been developed thatExpand
  • 77
  • 2
Similarity Searching Using Reduced Graphs
TLDR
Reduced graphs are shown to be effective for similarity searching and to retrieve more diverse active compounds than those found using Daylight fingerprints. Expand
  • 116
  • 2
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
TLDR
This paper evaluates the effectiveness of various similarity coefficients for 2D similarity searching when multiple bioactive target structures are available. Expand
  • 101
  • 2