Capturing and applying knowledge to guide compound optimisation.

Animals Chemistry, Pharmaceutical / methods Dipeptidyl-Peptidase IV Inhibitors / chemistry Humans Pyrimidines / chemistry Structure-Activity Relationship

Journal

Drug discovery today
ISSN: 1878-5832
Titre abrégé: Drug Discov Today
Pays: England
ID NLM: 9604391

Informations de publication

Date de publication:
05 2019
Historique:
received: 09 11 2018
revised: 28 01 2019
accepted: 14 02 2019
pubmed: 23 2 2019
medline: 18 1 2020
entrez: 23 2 2019
Statut: ppublish

Résumé

Successful drug discovery requires knowledge and experience across many disciplines, and no current 'artificial intelligence' (AI) method can replace expert scientists. However, computers can recall more information than any individual or team and facilitate the transfer of knowledge across disciplines. Here, we discuss how knowledge relating to chemistry and the biological and physicochemical properties required for a successful compound can be captured. Furthermore, we illustrate how, by combining and applying this knowledge computationally, a broader range of optimisation strategies can be rigorously explored, and the results presented in an intuitive way for consideration by the experts.

Identifiants

DOI: 10.1016/j.drudis.2019.02.004 PMID: 30794861
pubmed: 30794861
pii: S1359-6446(18)30377-5
doi: 10.1016/j.drudis.2019.02.004
pii:
doi:

Substances chimiques

Dipeptidyl-Peptidase IV Inhibitors 0
Pyrimidines 0
anagliptin K726J96838

Types de publication

Journal Article Review

Langues

eng

Sous-ensembles de citation

IM

Pagination

1074-1080

Informations de copyright

Copyright © 2019 Elsevier Ltd. All rights reserved.

Auteurs

Matthew Segall (M)

Optibrium Limited, F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge, CB25 9PB, UK. Electronic address: matt.segall@optibrium.com.

Tamsin Mansley (T)

Optibrium Limited, F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge, CB25 9PB, UK.

Peter Hunt (P)

Optibrium Limited, F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge, CB25 9PB, UK.

Edmund Champness (E)

Optibrium Limited, F5-6 Blenheim House, Cambridge Innovation Park, Denny End Road, Cambridge, CB25 9PB, UK.

Articles similaires

[Redispensing of expensive oral anticancer medicines: a practical application].

Lisanne N van Merendonk, Kübra Akgöl, Bastiaan Nuijen
1.00
Humans Antineoplastic Agents Administration, Oral Drug Costs Counterfeit Drugs

Smoking Cessation and Incident Cardiovascular Disease.

Jun Hwan Cho, Seung Yong Shin, Hoseob Kim et al.
1.00
Humans Male Smoking Cessation Cardiovascular Diseases Female

Evaluation of Low-Value Services Across Major Medicare Advantage Insurers and Traditional Medicare.

Ciara Duggan, Adam L Beckman, Ishani Ganguli et al.
1.00
Humans United States Aged Cross-Sectional Studies Medicare Part C

Effectiveness of Virtual Yoga for Chronic Low Back Pain: A Randomized Clinical Trial.

Hallie Tankha, Devyn Gaskins, Amanda Shallcross et al.
1.00
Humans Yoga Low Back Pain Female Male

Classifications MeSH

questionsmedicales.fr › Eucaryotes › Animaux › Capturing and applying knowledge to guide...
questionsmedicales.fr › Disciplines des sciences naturelles › Chimie › Chimie pharmaceutique › Capturing and applying knowledge to guide...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Effets physiologiques des médicaments › Hypoglycémiants › Inhibiteurs de la dipeptidyl-peptidase IV › Capturing and applying knowledge to guide...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › Capturing and applying knowledge to guide...
questionsmedicales.fr › Composés hétérocycliques › Composés hétéromonocycliques › Pyrimidines › Capturing and applying knowledge to guide...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes pharmacologiques › Relation structure-activité › Capturing and applying knowledge to guide...