Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
Author:
Affiliation:
1. Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland
2. T5 Informatics GmbH, Spalenring 11, 4055 Basel, Switzerland
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00025
Reference56 articles.
1. 3D-QSAR in Drug Design - A Review
2. Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling
3. Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
4. Computational ligand-based rational design: role of conformational sampling and force fields in model development
5. Role of Molecular Dynamics and Related Methods in Drug Discovery
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