Author: Kaifu Gao; Duc Duy Nguyen; Rui Wang; Guo-Wei Wei
Title: Machine intelligence design of 2019-nCoV drugs Document date: 2020_2_4
ID: 1qniriu0_14
Snippet: Our MathDL is a mathematical representation-based deep learning platform designed for predicting various druggable properties of 3D molecules. 18 Mathematical representations used in MathDL are algebraic topology (such as persistent homology), differential geometry, and graph theory-based algorithms developed over the past many years. These approaches were repeatedly validated by their top performance in free energy prediction and ranking at D3R .....
Document: Our MathDL is a mathematical representation-based deep learning platform designed for predicting various druggable properties of 3D molecules. 18 Mathematical representations used in MathDL are algebraic topology (such as persistent homology), differential geometry, and graph theory-based algorithms developed over the past many years. These approaches were repeatedly validated by their top performance in free energy prediction and ranking at D3R Grand Challenges, a worldwide competition series in computer-aided drug design (https://drugdesigndata.org/about/grand-challenge). 18, 23 More details about the mathematical representation of complex molecules can be found in a recent review. 24 A variety of datasets, particularly, PDBbind datasets, 25 were used in our training of deep learning networks. A further discussion of MathDL is given in our recent work. 17
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