Control of Synthetic Feasibility of Compounds Generated with CReM

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15110%2F20%3A73606433" target="_blank" >RIV/61989592:15110/20:73606433 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jcim.0c00792" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jcim.0c00792</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jcim.0c00792" target="_blank" >10.1021/acs.jcim.0c00792</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Control of Synthetic Feasibility of Compounds Generated with CReM

Popis výsledku v původním jazyce

Synthetic feasibility of compounds generated with de novo approaches is one of the main issues, which may limit their applicability. Many of the de novo generation approaches do not address this issue. Here, we studied the recently implemented chemically reasonable mutations approach (CReM) and the ways how one could indirectly control synthetic complexity of generated compounds and how this affected the target scores for Guacamol benchmark tasks. We found a clear trade-off between synthetic complexity and target scores and demonstrated that CReM-based solutions were competitive to reference approaches, which were explicitly biased by synthetic feasibility of generated compounds.

Název v anglickém jazyce

Control of Synthetic Feasibility of Compounds Generated with CReM

Popis výsledku anglicky

Synthetic feasibility of compounds generated with de novo approaches is one of the main issues, which may limit their applicability. Many of the de novo generation approaches do not address this issue. Here, we studied the recently implemented chemically reasonable mutations approach (CReM) and the ways how one could indirectly control synthetic complexity of generated compounds and how this affected the target scores for Guacamol benchmark tasks. We found a clear trade-off between synthetic complexity and target scores and demonstrated that CReM-based solutions were competitive to reference approaches, which were explicitly biased by synthetic feasibility of generated compounds.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

<a href="/cs/project/LTARF18013" target="_blank" >LTARF18013: Zvýšení úspěšnosti primárního skríningu biologicky aktivních látek pomocí výpočetních modelů</a><br>

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Information and Modeling

ISSN

1549-9596

e-ISSN

—

Svazek periodika

60

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

6074-6080

Kód UT WoS článku

000608875100048

EID výsledku v databázi Scopus

2-s2.0-85096564291