Systemic evolutionary chemical space exploration for drug discovery

Abstract Chemical space exploration is a major task of the hit-finding process during the pursuit of novel chemical entities. Compared with other screening technologies, computational de novo design has become a popular approach to overcome the limitation of current chemical libraries. Here, we repo...

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Bibliografiske detaljer

Principais autores:	Chong Lu, Shien Liu, Weihua Shi, Jun Yu, Zhou Zhou, Xiaoxiao Zhang, Xiaoli Lu, Faji Cai, Ning Xia, Yikai Wang
Format:	Artigo
Sprog:	Inglês
Udgivet:	BMC 2022-04-01
Serier:	Journal of Cheminformatics
Fag:	Chemical space exploration Fragment-based drug discovery Deep learning De novo drug design PHGDH
Online adgang:	https://doi.org/10.1186/s13321-022-00598-4
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