Solvated Interaction Energy (SIE) for Scoring Protein−Ligand Binding Affinities. 1. Exploring the Parameter Space-Reference-Cited by-同舟云学术

Solvated Interaction Energy (SIE) for Scoring Protein−Ligand Binding Affinities. 1. Exploring the Parameter Space

Published:2007-01-01 Issue:1 Volume:47 Page:122-133
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Naïm Marwen¹,Bhat Sathesh¹,Rankin Kathryn N.¹,Dennis Sheldon¹,Chowdhury Shafinaz F.¹,Siddiqi Imran¹,Drabik Piotr¹,Sulea Traian¹,Bayly Christopher I.¹,Jakalian Araz¹,Purisima Enrico O.¹

Affiliation:

1. Biotechnology Research Institute, National Research Council of Canada, 6100 Royalmount Avenue, Montreal, Quebec, Canada H4P 2R2, Department of Biochemistry, McGill University, Montreal, Quebec, Canada H3G 1Y6, Merck Frosst Canada & Co., 16711 Trans Canada Hwy., Kirkland, Quebec, Canada H9H 3L1, Boehringer Ingelheim (Canada) Ltd., 2100 Cunard Street, Laval, Quebec, Canada H7S 2G5

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci600406v

Reference48 articles.

1. Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models

2. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

3. Statistical potentials and scoring functions applied to protein–ligand binding

4. Ligand Binding Affinities from MD Simulations

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