Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification

Rapid Analysis of Pharmacology for Infectious Diseases

(2011) Andrew L. Hopkins et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Support Vector Regression Scoring of Receptor–Ligand Complexes for Rank-Ordering and Virtual Screening of Chemical Libraries

(2011) Liwei Li et al.   Journal of Chemical Information and Modeling

Comments on “Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets”: Significance for the Validation of Scoring Functions

(2011) Pedro J. Ballester et al.   Journal of Chemical Information and Modeling

A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing

(2011) Sarah L. Kinnings et al.   Journal of Chemical Information and Modeling

The challenge of new drug discovery for tuberculosis

(2011) Anil Koul et al.   NATURE

Quantifying structure and performance diversity for sets of small molecules comprising small-molecule screening collections

(2011) P. A. Clemons et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking

(2010) Pedro J. Ballester et al.   BIOINFORMATICS

Enhancements of screening collections to address areas of unmet medical need: an industry perspective

(2010) David H Drewry et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Chemical probes for biological systems

(2010) Ricard Garcia-Serna et al.   DRUG DISCOVERY TODAY

Ultrafast shape recognition: method and applications

(2010) Pedro J Ballester   Future Medicinal Chemistry

Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures

(2010) Sourav Das et al.   Journal of Chemical Information and Modeling

Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

(2010) Peter Ripphausen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Structure-based discovery of antibacterial drugs

(2010) Katie J. Simmons et al.   NATURE REVIEWS MICROBIOLOGY

Structures of influenza A proteins and insights into antiviral drug targets

(2010) Kalyan Das et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Mining free compound databases to identify candidates selected by virtual screening

(2009) Sridhar R Vasudevan et al.   Expert Opinion on Drug Discovery

Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II Dehydroquinase

(2009) L. Mattias Blomberg et al.   Journal of Chemical Theory and Computation

Identification of Novel Falcipain-2 Inhibitors as Potential Antimalarial Agents through Structure-Based Virtual Screening

(2009) Honglin Li et al.   JOURNAL OF MEDICINAL CHEMISTRY

Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases

(2009) P. J. Ballester et al.   Journal of the Royal Society Interface

Identification of a chemical probe for NAADP by virtual screening

(2009) Edmund Naylor et al.   Nature Chemical Biology

Antibiotics for Emerging Pathogens

(2009) M. A. Fischbach et al.   SCIENCE

Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening

(2008) Patrick Markt et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Virtual Screening and Biological Evaluation ofMycobacterium tuberculosisAdenosine 5′-Phosphosulfate Reductase Inhibitors

(2008) Sandro Cosconati et al.   JOURNAL OF MEDICINAL CHEMISTRY

Rising standards for tuberculosis drug development

(2008) Tanjore S. Balganesh et al.   TRENDS IN PHARMACOLOGICAL SCIENCES