gersteinlab / GenAI4DrugLinks
[Briefings in Bioinformatics] A Survey of Generative AI for de novo Drug Design
☆89Updated 10 months ago
Alternatives and similar repositories for GenAI4Drug
Users that are interested in GenAI4Drug are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆110Updated last year
- ☆45Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- Papers about Structure-based Drug Design (SBDD)☆125Updated last month
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆109Updated last year
- An awesome & curated list of docking papers☆115Updated 6 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆116Updated last year
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆79Updated 2 weeks ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆119Updated 7 months ago
- ☆142Updated 2 months ago
- Official repository for MolCRAFT series☆118Updated 2 months ago
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆32Updated 2 years ago
- ☆52Updated last year
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆101Updated 10 months ago
- A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)☆94Updated 8 months ago
- Awesome De novo drugs design papers☆90Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆168Updated last month
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆43Updated 2 years ago
- The first large protein language model trained follows structure instructions.☆84Updated 4 months ago
- a novel DTA predition method using graph neural network☆74Updated 2 years ago
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆53Updated last year
- A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.☆46Updated 2 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆133Updated 2 months ago
- S-PLM: Structure-aware Protein Language Model via Contrastive Learning between Sequence and Structure☆68Updated 3 months ago
- ☆51Updated 4 years ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆196Updated 5 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆50Updated last year
- Official repository of ReactZyme☆36Updated 11 months ago