AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Modelling human health trajectories using generative transformers

Structure prediction and design of proteins with noncanonical amino acids

Open-source tool to generate 3D-ready small molecules for virtual screening

Cross-Attention Mechanism for Modeling the Interaction of HLA Class II Molecules with Peptides.

Python scripts to conduct optimization using a set of optimization algorithms utilizing an ANI energies and forces.

Ten Quick Tips for Deep Learning in Biology

3D molecular fingerprints

Time-lagged t-SNE of molecular trajectories

Draft of the fastai book

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

HTMD: Programming Environment for Molecular Discovery

A tutorial to run molecular dynamics (protein in water) with Gromacs

LigandNet, a tool which combines different machine learning models into one platform for the prediction of the state of the ligands either actives or inactives for a particular proteins.

SPVec: A Word2vec-inspired feature representation method for Drug-Target Interaction Prediction

Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.

Multi-layer perceptron, cnn,opencv

linear regression with single features and multi features,logistic regression