Ontology highlight
ABSTRACT:
SUBMITTER: Nguyen DD
PROVIDER: S-EPMC7376411 | biostudies-literature | 2020 Feb
REPOSITORIES: biostudies-literature
Nguyen Duc Duy DD Gao Kaifu K Wang Menglun M Wei Guo-Wei GW
Journal of computer-aided molecular design 20191116 2
We present the performances of our mathematical deep learning (MathDL) models for D3R Grand Challenge 4 (GC4). This challenge involves pose prediction, affinity ranking, and free energy estimation for beta secretase 1 (BACE) as well as affinity ranking and free energy estimation for Cathepsin S (CatS). We have developed advanced mathematics, namely differential geometry, algebraic graph, and/or algebraic topology, to accurately and efficiently encode high dimensional physical/chemical interactio ...[more]