Bioinformatics | Computational Chemistry | Drug design | Pharmacology Target-Specific Drug Design Method Combining Deep Learning and Water Pharmacophore. November 30, 2020
Bioinformatics | Computational Chemistry ProteinUnet-An efficient alternative to SPIDER3-single for sequence-based prediction of protein secondary structures. October 15, 2020
Chemistry | Computational Chemistry Prediction of Energetic Material Properties from Electronic Structure Using 3D Convolutional Neural Networks. October 15, 2020
Computational Chemistry | Quantum Chemistry Deep-neural-network solution of the electronic Schrödinger equation. September 24, 2020
Computational Chemistry | Drug design DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges. August 24, 2020
Bioinformatics | Computational Chemistry | Pharmacology Computational Approaches for De Novo Drug Design: Past, Present, and Future. August 17, 2020
Computational Chemistry | Drug Discovery | Pharmacology Structure-property relationships and machine learning models for addressing CYP3A4-mediated victim drug-drug interaction risk in drug discovery. August 15, 2020
Bioinformatics | Chemoinformatics | Computational Chemistry | Drug Discovery Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning. August 15, 2020
Computational Chemistry | Drug Development Extending the applicability of the ANI deep learning molecular potential to Sulfur and Halogens. June 16, 2020
Computational Chemistry | Drug Discovery | Neural Networks Convolutional Neural Network Based Virtual Screening. May 26, 2020
Computational Chemistry | Drug design DeltaDelta neural networks for lead optimization of small molecule potency. March 22, 2020
Bioinformatics | Chemoinformatics | Computational Chemistry libmolgrid: GPU Accelerated Molecular Gridding for Deep Learning Applications. February 12, 2020