A New Hybrid Neural Network Deep Learning Method for Protein–Ligand Binding Affinity Prediction and De Novo Drug Design

A New Hybrid Neural Network Deep Learning Method for Protein–Ligand Binding Affinity Prediction and De Novo Drug Design

Accurately predicting ligand binding affinity in a virtual screening campaign is still challenging. Here, we developed hybrid neural network (HNN) machine deep learning methods, HNN-denovo and HNN-affinity, by combining the 3D-CNN (convolutional neural network) and the FFNN (fast forward neural netw...

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Bibliographic Details
Main Authors: Sarita Limbu, Sivanesan Dakshanamurthy
Format: Article
Language:English
Published: MDPI AG 2022-11-01
Series:International Journal of Molecular Sciences
Subjects:
protein–ligand binding affinity prediction
virtual screening
de novo drug design
machine learning
hybrid neural network
convolution neural network
Online Access:https://www.mdpi.com/1422-0067/23/22/13912

Internet

https://www.mdpi.com/1422-0067/23/22/13912

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