An optimized MM/PBSA virtual screening approach applied to an HIV-1 gp41 fusion peptide inhibitor

2011 ◽  
Vol 79 (11) ◽  
pp. 3221-3235 ◽  
Author(s):  
Tom Venken ◽  
Daniela Krnavek ◽  
Jan Münch ◽  
Frank Kirchhoff ◽  
Petra Henklein ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Fusion Peptide ◽  
Peptide Inhibitor ◽  
Screening Approach ◽  
Hiv 1 ◽  
Virtual Screening Approach

Design, synthesis, and discovery of novel non-peptide inhibitor of Caspase-3 using ligand based and structure based virtual screening approach

2009 ◽  
Vol 17 (16) ◽  
pp. 6040-6047 ◽  
Author(s):  
P. Jhansi Lakshmi ◽  
B.V.S. Suneel Kumar ◽  
Ravi Shasi Nayana ◽  
M. Srinivas Mohan ◽  
Ramababu Bolligarla ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Caspase 3 ◽  
Peptide Inhibitor ◽  
Design Synthesis ◽  
Screening Approach ◽  
Virtual Screening Approach

Identification of HIV-1 Reverse Transcriptase Dual Inhibitors by a Combined Shape-, 2D-Fingerprint- and Pharmacophore-based Virtual Screening Approach

2011 ◽  
Vol 90 (2) ◽  
pp. A31 ◽  
Author(s):  
Simona Distinto ◽  
Francesca Esposito ◽  
Johannes Kirchmair ◽  
Cristina M. Cardia ◽  
Elias Maccioni ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Reverse Transcriptase ◽  
Screening Approach ◽  
Dual Inhibitors ◽  
Hiv 1 ◽  
Virtual Screening Approach

Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach

2012 ◽  
Vol 50 ◽  
pp. 216-229 ◽  
Author(s):  
Simona Distinto ◽  
Francesca Esposito ◽  
Johannes Kirchmair ◽  
M. Cristina Cardia ◽  
Marco Gaspari ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Reverse Transcriptase ◽  
Screening Approach ◽  
Dual Inhibitors ◽  
Hiv 1 ◽  
Virtual Screening Approach

Structure-based virtual screening and ADME/T-based profiling for low molecular weight chemical starting points as p21-activated kinase 4 inhibitors

RSC Advances ◽  
2015 ◽  
Vol 5 (30) ◽  
pp. 23202-23209 ◽  
Author(s):  
Ruijuan Li ◽  
Xiaolin Su ◽  
Zheng Chen ◽  
Wanxu Huang ◽  
Yali Wang ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Virtual Screening ◽  
Chemical Modification ◽  
Low Molecular Weight ◽  
Screening Approach ◽  
P21 Activated Kinase ◽  
Virtual Screening Approach

Novel PAK4 inhibitors were discovered using structure-based virtual screening approach for further chemical modification.

scholarly journals Identification of Previously Unrecognized Antiestrogenic Chemicals Using a Novel Virtual Screening Approach

2006 ◽  
Vol 19 (12) ◽  
pp. 1595-1601 ◽  
Author(s):  
Ching Y. Wang ◽  
Ni Ai ◽  
Sonia Arora ◽  
Karthigeyan Nagarajan ◽  
Randy Zauhar ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Screening Approach ◽  
Virtual Screening Approach

Identification of Novel Antitubulin Agents by Using a Virtual Screening Approach Based on a 7-Point Pharmacophore Model of the Tubulin Colchi-Site

2011 ◽  
Vol 78 (6) ◽  
pp. 913-922 ◽  
Author(s):  
Alberto Massarotti ◽  
Sewan Theeramunkong ◽  
Ornella Mesenzani ◽  
Antonio Caldarelli ◽  
Armando A. Genazzani ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Pharmacophore Model ◽  
Screening Approach ◽  
Virtual Screening Approach

scholarly journals GPCR Structure-Based Virtual Screening Approach for CB2 Antagonist Search.

ChemInform ◽  
2007 ◽  
Vol 38 (42) ◽  
Author(s):  
Jian-Zhong Chen ◽  
Junmei Wang ◽  
Xiang-Qun Xie
Keyword(s):  
Virtual Screening ◽  
Screening Approach ◽  
Gpcr Structure ◽  
Virtual Screening Approach

Multilevel virtual screening approach for discovery of thymidine phosphorylase inhibitors as potential anticancer agents

2022 ◽  
Vol 1249 ◽  
pp. 131648
Author(s):  
Dorota Stary ◽  
Jędrzej Kukułowicz ◽  
Izabella Góral ◽  
Hanna Baltrukevich ◽  
Marharyta Barbasevich ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Anticancer Agents ◽  
Thymidine Phosphorylase ◽  
Screening Approach ◽  
Virtual Screening Approach
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