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bioactive small molecule 3d structures  (Astex Inc)
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Astex Inc bioactive small molecule 3d structures
Examples of several compounds selected from the Cambridge Structural Database representing often seen torsion angles . These molecules contain fragments demonstrated to be part of the most represented small <t>bioactive</t> molecules . The most preferred experimentally observed in CSD torsion angles τ and the torsion angles generated by DG-AMMOS and Balloon are given in deg. The energies are given in kcal.mol -1 .
Bioactive Small Molecule 3d Structures, supplied by Astex Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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Examples of several compounds selected from the Cambridge Structural Database representing often seen torsion angles . These molecules contain fragments demonstrated to be part of the most represented small bioactive molecules . The most preferred experimentally observed in CSD torsion angles τ and the torsion angles generated by DG-AMMOS and Balloon are given in deg. The energies are given in kcal.mol -1 .

Journal: BMC Chemical Biology

Article Title: DG-AMMOS: A New tool to generate 3D conformation of small molecules using D istance G eometry and A utomated M olecular M echanics O ptimization for in silico S creening

doi: 10.1186/1472-6769-9-6

Figure Lengend Snippet: Examples of several compounds selected from the Cambridge Structural Database representing often seen torsion angles . These molecules contain fragments demonstrated to be part of the most represented small bioactive molecules . The most preferred experimentally observed in CSD torsion angles τ and the torsion angles generated by DG-AMMOS and Balloon are given in deg. The energies are given in kcal.mol -1 .

Article Snippet: To ensure validation of the generation of bioactive small molecule 3D structures we performed computations over a set of 114 relevant compounds manually selected from the Original GOLD validation set of the Astex Dataset [ ].

Techniques: Generated