Advances in De Novo Drug Design: From Conventional to Machine Learning Methods

Advances in De Novo Drug Design: From Conventional to Machine Learning Methods

De novo drug design is a computational approach that generates novel molecular structures from atomic building blocks with no a priori relationships. Conventional methods include structure-based and ligand-based design, which depend on the properties of the active site of a biological target or its...

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Bibliographic Details
Main Authors: Varnavas D. Mouchlis, Antreas Afantitis, Angela Serra, Michele Fratello, Anastasios G. Papadiamantis, Vassilis Aidinis, Iseult Lynch, Dario Greco, Georgia Melagraki
Format: Article
Language:English
Published: MDPI AG 2021-02-01
Series:International Journal of Molecular Sciences
Subjects:
de novo drug design
artificial intelligence
machine learning
deep reinforcement learning
artificial neural networks
recurrent neural networks
Online Access:https://www.mdpi.com/1422-0067/22/4/1676

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https://www.mdpi.com/1422-0067/22/4/1676

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