De novo drug design with deep interactome learning

Novel molecules from a reference shape!

The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)

Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting

List of Molecular and Material design using Generative AI and Deep Learning

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)

Awesome papers related to generative molecular modeling and design.

De Novo Drug Design with RNNs and Transformers

Optimized Generative Adversarial Network with Graph Convolutional Networks for Novel Molecule Design

Making Protein folding accessible to all!

This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections …

COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

A knowledge graph and a set of tools for drug repurposing

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

Generating desired drug sequences using Natural Language Processing.

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

A Euclidean diffusion model for structure-based drug design.

Mol-CycleGAN - a generative model for molecular optimization

github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

AutoDock for GPUs and other accelerators

A deep learning model for small molecule drug discovery and cheminformatics based on SMILES

Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.