Quantum Mechanics-Based Properties for 3D-QSAR-Reference-Cited by-同舟云学术

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Quantum Mechanics-Based Properties for 3D-QSAR

Published:2013-06-05 Issue:6 Volume:53 Page:1486-1502
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

El Kerdawy Ahmed¹,Güssregen Stefan²,Matter Hans²,Hennemann Matthias¹³,Clark Timothy¹³⁴

Affiliation:

1. Computer-Chemie-Centrum, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraβe 25, 91052 Erlangen, Germany

2. Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, 65926 Frankfurt am Main, Germany

3. Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraβe 49, 91052 Erlangen, Germany

4. Centre for Molecular Design, University of Portsmouth, King Henry Building, Portsmouth PO1 2DY, United Kingdom

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/ci400181b

Reference108 articles.

1. Pharmacophore Discovery - Lessons Learned

2. Computational ligand-based rational design: role of conformational sampling and force fields in model development

3. Computers in drug design

4. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

5. Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity

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1. Exploring innovative strategies for identifying anti-breast cancer compounds by integrating 2D/3D-QSAR, molecular docking analyses, ADMET predictions, molecular dynamics simulations, and MM-PBSA approaches;Journal of Molecular Structure;2025-01

2. Derivation of Highly Predictive 3D-QSAR Models for hERG Channel Blockers Based on the Quantum Artificial Neural Network Algorithm;Pharmaceuticals;2023-10-24

3. On the relevance of the electron density analysis for the study of micro-hydration and its impact on the formation of a peptide-like bond;Theoretical Chemistry Accounts;2022-06-30

4. Quantum Artificial Neural Network Approach to Derive a Highly Predictive 3D-QSAR Model for Blood–Brain Barrier Passage;International Journal of Molecular Sciences;2021-10-12

5. A Molecular Stereostructure Descriptor Based On Spherical Projection;Synlett;2020-11-18

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