Target-Oriented Generic Fingerprint-Based Molecular Representation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10292650" target="_blank" >RIV/00216208:11320/14:10292650 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Target-Oriented Generic Fingerprint-Based Molecular Representation
Original language description
The screening of chemical libraries is an important step in the drug discovery process. The existing chemical libraries contain up to millions of compounds. As the screening at such scale is expensive, the virtual screening is often utilized. There existseveral variants of virtual screening and ligand-based virtual screening is one of them. It utilizes the similarity of screened chemical compounds to known compounds. Besides the employed similarity measure, another aspect greatly influencing the performance of ligand-based virtual screening is the chosen chemical compound representation. In this paper, we introduce a fragment-based representation of chemical compounds. Our representation utilizes fragments to represent a compound where each fragment is represented by its physico-chemical descriptors. The representation is highly parametrizable, especially in the area of physico-chemical descriptors selection and application. In order to test the performance of our method, we utilized
Czech name
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Czech description
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Project
<a href="/en/project/GP14-29032P" target="_blank" >GP14-29032P: Efficient chemical space exploration using multi-objective optimization</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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