Virtual Screening and Scaffold Hopping Based on GRID Molecular Interaction Fields

2005 ◽  
Vol 45 (5) ◽  
pp. 1313-1323 ◽  
Author(s):  
Marie M. Ahlström ◽  
Marianne Ridderström ◽  
Kristina Luthman ◽  
Ismael Zamora
Keyword(s):  
Virtual Screening ◽  
Molecular Interaction ◽  
Scaffold Hopping ◽  
Molecular Interaction Fields

FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set

2010 ◽  
Vol 50 (8) ◽  
pp. 1442-1450 ◽  
Author(s):  
Simon Cross ◽  
Massimo Baroni ◽  
Emanuele Carosati ◽  
Paolo Benedetti ◽  
Sergio Clementi
Keyword(s):  
Virtual Screening ◽  
Molecular Interaction ◽  
Data Set ◽  
Molecular Interaction Fields

High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields

2009 ◽  
Vol 50 (1) ◽  
pp. 155-169 ◽  
Author(s):  
Simone Sciabola ◽  
Robert V. Stanton ◽  
James E. Mills ◽  
Maria M. Flocco ◽  
Massimo Baroni ◽  
...  
Keyword(s):  
Virtual Screening ◽  
High Throughput ◽  
Molecular Interaction ◽  
Molecular Interaction Fields ◽  
High Throughput Virtual Screening

Discovery of Novel Small Molecule Inhibitors of Dengue Viral NS2B-NS3 Protease Using Virtual Screening and Scaffold Hopping

2012 ◽  
Vol 55 (14) ◽  
pp. 6278-6293 ◽  
Author(s):  
Jing Deng ◽  
Ning Li ◽  
Hongchuan Liu ◽  
Zhili Zuo ◽  
Oi Wah Liew ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Small Molecule Inhibitors ◽  
Scaffold Hopping ◽  
Ns3 Protease

A Cu2+ Probe over Nizatidine and Ranitidine, or In Silico Vs. Experimentally Obtained Complexation of Drugs

2007 ◽  
Vol 555 ◽  
pp. 435-439
Author(s):  
B.J. Drakulić ◽  
S.P. Sovilj
Keyword(s):  
Experimental Data ◽  
Nitro Group ◽  
Molecular Interaction ◽  
In Silico ◽  
Heterocyclic Ring ◽  
Imino Nitrogen ◽  
In Silico Model ◽  
Molecular Interaction Fields ◽  
3D Geometry

In silico model of title drugs mode of interaction with Cu2+ ion was proposed. A hundred conformations of each drug are used in this study. Examination of drugs interactions with Cu2+ ion were conducted using GRID package. The Cu2+ probe was used. The two favorable regions of interactions were detected: a) the nitro group and terminal imino nitrogen in a γ position from it, as proposed from the experimental data, b) the region of heterocyclic ring (tiazoline and furan from Nizatidine and Ranitidine, respectively) as the most favorable one. Therefore, the present study identifies the second region of the molecule that is able to strongly interact with the Cu2+ ion. The position and energies of obtained molecular interaction fields (MIF) are discussed. The results support the fact that the properties, which express recognition forces of the molecules, are strongly dependent on 3D geometry.

scholarly journals Identification of new SUMO activating enzyme 1 inhibitors using virtual screening and scaffold hopping

2016 ◽  
Vol 26 (4) ◽  
pp. 1218-1223 ◽  
Author(s):  
Ashutosh Kumar ◽  
Akihiro Ito ◽  
Mikako Hirohama ◽  
Minoru Yoshida ◽  
Kam Y.J. Zhang
Keyword(s):  
Virtual Screening ◽  
Scaffold Hopping
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