Knowledge-Based Conformer Generation Using the Cambridge Structural Database
نویسندگان
چکیده
منابع مشابه
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based conformer generator. The algorithm consists of three phases: assembly of an initial 3D structure from a library of fragments; exhaustive enumeration of all rotatable torsions using values drawn from a knowledge-based list of angles, thereby generating a large set of conformations; and sampling of this set by ...
متن کاملThe Cambridge Structural Database.
The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal-organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes man...
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WebCSD, a new web-based application developed by the Cambridge Crystallographic Data Centre, offers fast searching of the Cambridge Structural Database using only a standard internet browser. Search facilities include two-dimensional substructure, molecular similarity, text/numeric and reduced cell searching. Text, chemical diagrams and three-dimensional structural information can all be studie...
متن کاملLife-science applications of the Cambridge Structural Database.
Several studies show that the molecular geometries and intermolecular interactions observed in small-molecule crystal structures are relevant to the modelling of in vivo situations, although the influence of crystal packing is sometimes important and should always be borne in mind. Torsional distributions derived from the Cambridge Structural Database (CSD) can be used to map out potential-ener...
متن کاملThe Cambridge Structural Database (CSD): Current Activities and Future Plans
This paper reviews the search and analysis software packages QUEST3D and VISTA, also the database-building program PreQuest. The relationship between the CSD and the Protein Data Bank is discussed and development plans are outlined.
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2018
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.7b00697