Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets

Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data

(2013) Gerard J. P. van Westen et al.   PLoS Computational Biology

Protein–Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling

(2012) Jamel Meslamani et al.   Journal of Chemical Information and Modeling

Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data

(2012) Gerard J. P. van Westen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemogenomics Approaches for Receptor Deorphanization and Extensions of the Chemogenomics Concept to Phenotypic Space

(2011) Eelke van der Horst et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development

(2011) Gerard J. P. van Westen et al.   PLoS One

Kinome-wide interaction modelling using alignment-based and alignment-independent approaches for kinase description and linear and non-linear data analysis techniques

(2010) Maris Lapins et al.   BMC BIOINFORMATICS

Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein−Ligand Binding Sites

(2010) Nathanaël Weill et al.   Journal of Chemical Information and Modeling

Gaussian process: an alternative approach for QSAM modeling of peptides

(2009) Peng Zhou et al.   AMINO ACIDS

ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues

(2009) Li Yang et al.   AMINO ACIDS

Development and Validation of a Novel Protein−Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands

(2009) Nathanael Weill 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

Interpretable Numerical Descriptors of Amino Acid Space

(2009) Alexander G. Georgiev   JOURNAL OF COMPUTATIONAL BIOLOGY

Crystal structure of an avian influenza polymerase PAN reveals an endonuclease active site

(2009) Puwei Yuan et al.   NATURE

Proteochemometric modeling of HIV protease susceptibility

(2008) Maris Lapins et al.   BMC BIOINFORMATICS

Virtual screening of GPCRs: An in silico chemogenomics approach

(2008) Laurent Jacob et al.   BMC BIOINFORMATICS

Interaction Model Based on Local Protein Substructures Generalizes to the Entire Structural Enzyme-Ligand Space

(2008) Helena Strömbergsson et al.   Journal of Chemical Information and Modeling