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Literature DB >> 23468050

Emerging topics in structure-based virtual screening.

Abstract

Molecular dynamics simulations and the generation of ad hoc chemical libraries are playing an increasingly important and recognized role in structure-based virtual screening. These approaches are important for treating target flexibility and improving the drug discovery pipeline. In this article I will comment on these two topics and put them into perspective.

Mesh：

Substances：
Small Molecule Libraries

Year: 2013 PMID： 23468050 DOI： 10.1007/s11095-013-1012-9

Source DB: PubMed Journal: Pharm Res ISSN： 0724-8741 Impact factor: 4.200

52 in total

Review 1. Molecular dynamics simulations of biomolecules.

Authors: Martin Karplus; J Andrew McCammon
Journal: Nat Struct Biol Date: 2002-09

2. Soft docking and multiple receptor conformations in virtual screening.

Authors: Anna Maria Ferrari; Binqing Q Wei; Luca Costantino; Brian K Shoichet
Journal: J Med Chem Date: 2004-10-07 Impact factor: 7.446

Review 3. Strategies and tactics for optimizing the Hit-to-Lead process and beyond--a computational chemistry perspective.

Authors: Charles J Manly; Jayaraman Chandrasekhar; Joseph W Ochterski; Jack D Hammer; Benjamin B Warfield
Journal: Drug Discov Today Date: 2007-12-11 Impact factor: 7.851

Review 4. Combining experiment and simulation in protein folding: closing the gap for small model systems.

Authors: R Dustin Schaeffer; Alan Fersht; Valerie Daggett
Journal: Curr Opin Struct Biol Date: 2008-02-01 Impact factor: 6.809

Review 5. Long-timescale molecular dynamics simulations of protein structure and function.

Authors: John L Klepeis; Kresten Lindorff-Larsen; Ron O Dror; David E Shaw
Journal: Curr Opin Struct Biol Date: 2009-04-08 Impact factor: 6.809

6. Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method.

Authors: Nadine Homeyer; Holger Gohlke
Journal: Mol Inform Date: 2012-01-10 Impact factor: 3.353

7. Comparative virtual and experimental high-throughput screening for glycogen synthase kinase-3beta inhibitors.

Authors: Tímea Polgár; Andrea Baki; Györgyi I Szendrei; György M Keseru
Journal: J Med Chem Date: 2005-12-15 Impact factor: 7.446

8. Virtual screening and biological characterization of novel histone arginine methyltransferase PRMT1 inhibitors.

Authors: Ralf Heinke; Astrid Spannhoff; Rene Meier; Patrick Trojer; Ingo Bauer; Manfred Jung; Wolfgang Sippl
Journal: ChemMedChem Date: 2009-01 Impact factor: 3.466

9. Small molecule inhibitors of the MDM2-p53 interaction discovered by ensemble-based receptor models.

Authors: Anna L Bowman; Zaneta Nikolovska-Coleska; Haizhen Zhong; Shaomeng Wang; Heather A Carlson
Journal: J Am Chem Soc Date: 2007-09-29 Impact factor: 15.419

10. Integration of ligand and structure-based virtual screening for the identification of the first dual targeting agent for heat shock protein 90 (Hsp90) and tubulin.

Authors: Andrew J S Knox; Trevor Price; Michal Pawlak; Georgia Golfis; Christopher T Flood; Darren Fayne; D Clive Williams; Mary J Meegan; David G Lloyd
Journal: J Med Chem Date: 2009-04-23 Impact factor: 7.446

5 in total

4. Per-residue energy decomposition pharmacophore model to enhance virtual screening in drug discovery: a study for identification of reverse transcriptase inhibitors as potential anti-HIV agents.

Authors: Favourite N Cele; Muthusamy Ramesh; Mahmoud Es Soliman
Journal: Drug Des Devel Ther Date: 2016-04-11 Impact factor: 4.162

Review 5. Hierarchical virtual screening approaches in small molecule drug discovery.

Authors: Ashutosh Kumar; Kam Y J Zhang
Journal: Methods Date: 2014-07-27 Impact factor: 3.608