Development and implementation of (Q)SAR modeling within the CHARMMing web-user interface

Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods

(2013) Iwona E. Weidlich et al.   BIOORGANIC & MEDICINAL CHEMISTRY

JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied toProteopedia

(2013) Robert M. Hanson et al.   ISRAEL JOURNAL OF CHEMISTRY

Structure and dynamics of molecular networks: A novel paradigm of drug discovery

(2013) Peter Csermely et al.   PHARMACOLOGY & THERAPEUTICS

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

A novel method for mining highly imbalanced high-throughput screening data in PubChem

(2009) Qingliang Li et al.   BIOINFORMATICS

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

(2009) Frank Lovering et al.   JOURNAL OF MEDICINAL CHEMISTRY

An overview of the PubChem BioAssay resource

(2009) Yanli Wang et al.   NUCLEIC ACIDS RESEARCH

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

CHARMMing: A New, Flexible Web Portal for CHARMM

(2008) Benjamin T. Miller et al.   Journal of Chemical Information and Modeling

Data Mining a Small Molecule Drug Screening Representative Subset from NIH PubChem

(2008) Xiang-Qun Xie et al.   Journal of Chemical Information and Modeling

Assessment of Chemical Coverage of Kinome Space and Its Implications for Kinase Drug Discovery

(2008) Paul Bamborough et al.   JOURNAL OF MEDICINAL CHEMISTRY