Fragment-based drug discovery using a multidomain, parallel MD-MM/PBSA screening protocol.

Zhu, Tian; Lee, Hyun; Lei, Hao; Jones, Christopher; Patel, Kavankumar; Johnson, Michael E; Hevener, Kirk E

Zhu, Tian; Lee, Hyun; Lei, Hao; Jones, Christopher; Patel, Kavankumar; Johnson, Michael E; Hevener, Kirk E.

Affiliation

Zhu T; Center for Pharmaceutical Biotechnology, University of Illinois at Chicago , 900 S Ashland Avenue, Suite 3100, Chicago, Illinois 60607-7173, United States.

J Chem Inf Model ; 53(3): 560-72, 2013 Mar 25.

Article in En | MEDLINE | ID: mdl-23432621

Subject(s)

Anti-Bacterial Agents/pharmacology; Drug Discovery/methods; Drug Resistance, Multiple, Bacterial/genetics; High-Throughput Screening Assays/methods; Algorithms; Anti-Bacterial Agents/chemistry; Binding, Competitive; Computational Biology; Crystallography, X-Ray; Escherichia coli/drug effects; Escherichia coli/genetics; Intramolecular Transferases/drug effects; Intramolecular Transferases/genetics; Ligands; Magnetic Resonance Spectroscopy; Models, Molecular; Molecular Conformation; Peptide Fragments/chemistry; Peptide Fragments/pharmacology; Peptide Library; Protein Binding; ROC Curve; Small Molecule Libraries; User-Computer Interface

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Drug Resistance, Multiple, Bacterial / Drug Discovery / High-Throughput Screening Assays / Anti-Bacterial Agents Type of study: Diagnostic_studies / Prognostic_studies / Screening_studies Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2013 Document type: Article Affiliation country: United States Country of publication: United States

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