Computational Prediction of Synthetic Feasibility. Advances in Chemical Biology

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378050%3A_____%2F19%3A00503197" target="_blank" >RIV/68378050:_____/19:00503197 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Computational Prediction of Synthetic Feasibility. Advances in Chemical Biology

Popis výsledku v původním jazyce

During de novo drug design, novel structures are generated which are often not readily synthesizable. Such structures are unsuitable in real experiments and should be removed from the candidate list, preferable at the beginning of virtual screening campaign. In cheminformatics, three main approaches are used to estimate synthetic feasibility of drug candidate: distance to starting material, structural complexity, retrosynthetic route. However, high computational demands of some techniques, especially in the case of retrosynthetic approach, prevent to predict synthetic feasibility for millions of structures and have to be combined with less demanding ones.

Název v anglickém jazyce

Computational Prediction of Synthetic Feasibility. Advances in Chemical Biology

Popis výsledku anglicky

During de novo drug design, novel structures are generated which are often not readily synthesizable. Such structures are unsuitable in real experiments and should be removed from the candidate list, preferable at the beginning of virtual screening campaign. In cheminformatics, three main approaches are used to estimate synthetic feasibility of drug candidate: distance to starting material, structural complexity, retrosynthetic route. However, high computational demands of some techniques, especially in the case of retrosynthetic approach, prevent to predict synthetic feasibility for millions of structures and have to be combined with less demanding ones.

Druh

C - Kapitola v odborné knize

CEP obor

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OECD FORD obor

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Projekt

<a href="/cs/project/LO1220" target="_blank" >LO1220: CZ-OPENSCREEN: Národní infrastruktura chemické biologie</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název knihy nebo sborníku

Advances in Chemical Biology

ISBN

978-80-88011-03-3

Počet stran výsledku

8

Strana od-do

166-173

Počet stran knihy

210

Název nakladatele

OPTIO CZ

Místo vydání

Praha

Kód UT WoS kapitoly

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