Computational Prediction of Synthetic Feasibility. Advances in Chemical Biology

Result code in 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>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Computational Prediction of Synthetic Feasibility. Advances in Chemical Biology

Original language description

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.

Czech name

—

Czech description

—

Type

C - Chapter in a specialist book

CEP classification

—

OECD FORD branch

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

Project

<a href="/en/project/LO1220" target="_blank" >LO1220: CZ-OPENSCREEN: National infrastructure for chemical biology</a><br>

Continuities

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

Publication year

2019

Confidentiality

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

Book/collection name

Advances in Chemical Biology

ISBN

978-80-88011-03-3

Number of pages of the result

8

Pages from-to

166-173

Number of pages of the book

210

Publisher name

OPTIO CZ

Place of publication

Praha

UT code for WoS chapter

—