期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 57, 期 4, 页码 643-649出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.6b00690
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资金
- University of Berne
- Swiss National Science Foundation
- NCCR TransCure
The concept of chemical space provides a convenient framework to analyze large collections of molecules by placing them in property spaces where distances represent similarities. Here we report webMolCS, a new type of web-based interface visualizing up to 5000 user-defined molecules in six different three-dimensional (3D) chemical spaces obtained by principal component analysis or similarity mapping of multidimensional property spaces describing composition. (MQN: 42D molecular quantum numbers, SMIfp: 34D SMILES fingerprint),. shapes and pharmacophores (APfp: 20D atom pair fingerprint, Xfp: 55D category extended atom pair fingerprint), and substructures (Sfp: 1024D binary substructure fingerprint, ECfp4:1024D extended connectivity fingerprint). Each molecule is shown as a sphere, and its structure appears on mouse over. The sphere is color-coded by similarity to the first compound in the list, by the list rank, or by a user defined value, which reveals the relationship between any property encoded by these values :and structural similarities.
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