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

Simone Sciabola; Alexander Alex; Paul D. Higginson; John C. Mitchell; Martin J. Snowden; Iñaki Morao

doi:10.1021/jo051496b

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

The Journal of Organic Chemistry ◽

10.1021/jo051496b ◽

2005 ◽

Vol 70 (22) ◽

pp. 9025-9027 ◽

Cited By ~ 19

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

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Quantitative structure-retention relationship for polychlorinated dibenzofurans based on molecular interaction field analysis

Science Bulletin ◽

10.1007/s11434-009-0552-1 ◽

2009 ◽

Vol 54 (24) ◽

pp. 4644-4650

Author(s):

JinSong Zhao ◽

ShuXia Yu

Keyword(s):

Molecular Interaction ◽

Field Analysis ◽

Polychlorinated Dibenzofurans ◽

Quantitative Structure ◽

Interaction Field ◽

Molecular Interaction Field ◽

Structure Retention ◽

Quantitative Structure Retention Relationship

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Mapping Selectivity and Specificity of Active Site of Plasmepsins from Plasmodium falciparum Using Molecular Interaction Field Approach

Protein and Peptide Letters ◽

10.2174/092986607780989877 ◽

2007 ◽

Vol 14 (6) ◽

pp. 569-574 ◽

Cited By ~ 5

Author(s):

Amit Kumar ◽

Indira Ghosh

Keyword(s):

Plasmodium Falciparum ◽

Active Site ◽

Molecular Interaction ◽

Field Approach ◽

Interaction Field ◽

Molecular Interaction Field

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Hologram quantitative structure–activity relationship and comparative molecular interaction field analysis of aminothiazole and thiazolesulfonamide as reversible LSD1 inhibitors

Future Medicinal Chemistry ◽

10.4155/fmc.15.68 ◽

2015 ◽

Vol 7 (11) ◽

pp. 1381-1394 ◽

Cited By ~ 4

Author(s):

Vinícius G Maltarollo ◽

Káthia M Honório ◽

Flavio S Emery ◽

Arasu Ganesan ◽

Gustavo HG Trossini

Keyword(s):

Molecular Interaction ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Field Analysis ◽

Activity Relationship ◽

Quantitative Structure ◽

Interaction Field ◽

Structure Activity ◽

Molecular Interaction Field

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

Molecular Cancer Therapeutics ◽

10.1158/1535-7163.mct-13-0685 ◽

2014 ◽

Vol 13 (5) ◽

pp. 1054-1066 ◽

Cited By ~ 5

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

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

International Journal of Pharmaceutics ◽

10.1016/j.ijpharm.2005.11.009 ◽

2006 ◽

Vol 309 (1-2) ◽

pp. 109-114 ◽

Cited By ~ 6

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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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†

The Journal of Physical Chemistry A ◽

10.1021/jp8011969 ◽

2008 ◽

Vol 112 (38) ◽

pp. 8902-8910 ◽

Cited By ~ 7

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

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IsoMIF Finder: online detection of binding site molecular interaction field similarities

Bioinformatics ◽

10.1093/bioinformatics/btv616 ◽

2015 ◽

Vol 32 (4) ◽

pp. 621-623 ◽

Cited By ~ 13

Author(s):

Matthieu Chartier ◽

Etienne Adriansen ◽

Rafael Najmanovich

Keyword(s):

Binding Site ◽

Molecular Interaction ◽

Online Detection ◽

Interaction Field ◽

Molecular Interaction Field

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Experimental and theoretical insights of functionalized hexavanadates on Na+/K+-ATPase activity; molecular interaction field, ab initio calculations and in vitro assays

Journal of Inorganic Biochemistry ◽

10.1016/j.jinorgbio.2019.110720 ◽

2019 ◽

Vol 198 ◽

pp. 110720

Author(s):

Nada Bošnjaković-Pavlović ◽

Xiao Xu ◽

Danijela Krstić ◽

Jean-Michel Gillet ◽

Yongge Wei ◽

...

Keyword(s):

Atpase Activity ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Interaction ◽

In Vitro Assays ◽

Interaction Field ◽

Molecular Interaction Field

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Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-008-9253-0 ◽

2008 ◽

Vol 23 (4) ◽

pp. 227-239 ◽

Cited By ~ 8

Author(s):

Pekka Tiikkainen ◽

Antti Poso ◽

Olli Kallioniemi

Keyword(s):

Small Molecules ◽

Molecular Interaction ◽

Interaction Field ◽

Molecular Interaction Field ◽

Biological Similarity

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A Priori Theoretical Prediction of Selectivity in Asymmetric Catalysis: Design of Chiral Catalysts by Using Quantum Molecular Interaction Fields

Angewandte Chemie ◽

10.1002/ange.200600329 ◽

2006 ◽

Vol 118 (33) ◽

pp. 5628-5631 ◽

Cited By ~ 24

Author(s):

James C. Ianni ◽

Venkatachalam Annamalai ◽

Puay-Wah Phuan ◽

Manoranjan Panda ◽

Marisa C. Kozlowski

Keyword(s):

Theoretical Prediction ◽

Asymmetric Catalysis ◽

Molecular Interaction ◽

A Priori ◽

Chiral Catalysts ◽

Molecular Interaction Fields

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