Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening
出版年份 2019 全文链接
标题
Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening
作者
关键词
-
出版物
Journal of Cheminformatics
Volume 11, Issue 1, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2019-05-25
DOI
10.1186/s13321-019-0358-3
参考文献
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- (2017) Arun K. Ghosh et al. JOURNAL OF MEDICINAL CHEMISTRY
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- Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
- (2015) Sereina Riniker et al. Journal of Chemical Information and Modeling
- Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
- (2014) Evanthia Lionta et al. CURRENT TOPICS IN MEDICINAL CHEMISTRY
- The holistic integration of virtual screening in drug discovery
- (2013) Yusuf Tanrikulu et al. DRUG DISCOVERY TODAY
- Structures of human folate receptors reveal biological trafficking states and diversity in folate and antifolate recognition
- (2013) A. S. Wibowo et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures
- (2012) Paul C. D. Hawkins et al. Journal of Chemical Information and Modeling
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- (2011) Lisandro D. Dalcin et al. ADVANCES IN WATER RESOURCES
- BINANA: A novel algorithm for ligand-binding characterization
- (2011) Jacob D. Durrant et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Computational ligand-based rational design: role of conformational sampling and force fields in model development
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- Open Babel: An open chemical toolbox
- (2011) Noel M O'Boyle et al. Journal of Cheminformatics
- Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
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- (2010) M. A. Miteva et al. NUCLEIC ACIDS RESEARCH
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- (2009) B. Neron et al. BIOINFORMATICS
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- (2009) Oleg Trott et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2009) Garrett M. Morris et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Distributed Drug Discovery, Part 2: Global Rehearsal of Alkylating Agents for the Synthesis of Resin-Bound Unnatural Amino Acids and Virtual D3Catalog Construction
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- Distributed Drug Discovery, Part 1: Linking Academia and Combinatorial Chemistry to Find Drug Leads for Developing World Diseases
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