Molecular Dynamics, Density Functional, ADMET Predictions, Virtual Screening, and Molecular Interaction Field Studies for Identification and Evaluation of Novel Potential CDK2 Inhibitors In Cancer Therapy†

2008 ◽  
Vol 112 (38) ◽  
pp. 8902-8910 ◽  
Author(s):  
Vinicius Barreto da Silva ◽  
Daniel Fábio Kawano ◽  
Adriane da Silveira Gomes ◽  
Ivone Carvalho ◽  
Carlton Anthony Taft ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cancer Therapy ◽  
Virtual Screening ◽  
Molecular Interaction ◽  
Density Functional ◽  
Field Studies ◽  
Interaction Field ◽  
Molecular Interaction Field

Theoretical Prediction of the Enantiomeric Excess in Asymmetric Catalysis. An Alignment-Independent Molecular Interaction Field Based Approach

2005 ◽  
Vol 70 (22) ◽  
pp. 9025-9027 ◽  
Author(s):  
Simone Sciabola ◽  
Alexander Alex ◽  
Paul D. Higginson ◽  
John C. Mitchell ◽  
Martin J. Snowden ◽  
...  
Keyword(s):  
Theoretical Prediction ◽  
Asymmetric Catalysis ◽  
Molecular Interaction ◽  
Enantiomeric Excess ◽  
Interaction Field ◽  
Molecular Interaction Field

Centmitor-1, a Novel Acridinyl-Acetohydrazide, Possesses Similar Molecular Interaction Field and Antimitotic Cellular Phenotype as Rigosertib, ON 01910.Na

2014 ◽  
Vol 13 (5) ◽  
pp. 1054-1066 ◽  
Author(s):  
Jenni H.E. Mäki-Jouppila ◽  
Leena J. Laine ◽  
Jonathan Rehnberg ◽  
Elli Narvi ◽  
Pekka Tiikkainen ◽  
...  
Keyword(s):  
Molecular Interaction ◽  
Cellular Phenotype ◽  
Interaction Field ◽  
Molecular Interaction Field

A simplified model to predict P-glycoprotein interacting drugs from 3D molecular interaction field

2006 ◽  
Vol 309 (1-2) ◽  
pp. 109-114 ◽  
Author(s):  
Xiao-Mei Zhuang ◽  
Jun-Hai Xiao ◽  
Jin-Tong Li ◽  
Zhen-Qing Zhang ◽  
Jin-Xiu Ruan
Keyword(s):  
Molecular Interaction ◽  
Simplified Model ◽  
Interaction Field ◽  
P Glycoprotein ◽  
Molecular Interaction Field
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