Identification of Nonpeptide Oxytocin Receptor Ligands by Receptor-Ligand Fingerprint Similarity Search

Extended-Connectivity Fingerprints

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

Subtlety of the Structure−Affinity and Structure−Efficacy Relationships around a Nonpeptide Oxytocin Receptor Agonist

(2010) Marie-Céline Frantz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Shape and Medicinal Chemistry: A Perspective

(2010) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

(2010) Gerard J. P. van Westen et al.   MedChemComm

Comparison of Structure- and Ligand-Based Virtual Screening Protocols Considering Hit List Complementarity and Enrichment Factors

(2009) Dennis M. Krüger et al.   ChemMedChem

Customizing G Protein-Coupled Receptor Models for Structure-Based Virtual Screening

(2009) Chris de Graaf et al.   CURRENT PHARMACEUTICAL DESIGN

Oxytocin, vasopressin, and human social behavior

(2009) Markus Heinrichs et al.   FRONTIERS IN NEUROENDOCRINOLOGY

Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects

(2009) Anne Mai Wassermann et al.   Journal of Chemical Information and Modeling

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 To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

(2009) Johannes Kirchmair et al.   Journal of Chemical Information and Modeling

Integrating Structure- and Ligand-Based Virtual Screening: Comparison of Individual, Parallel, and Fused Molecular Docking and Similarity Search Calculations on Multiple Targets

(2008) Lu Tan et al.   ChemMedChem

Machine Learning for In Silico Virtual Screening and Chemical Genomics: New Strategies

(2008) Jean-Philippe Vert et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

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