gersteinlab / GenAI4DrugLinks
[Briefings in Bioinformatics] A Survey of Generative AI for de novo Drug Design
☆87Updated 7 months ago
Alternatives and similar repositories for GenAI4Drug
Users that are interested in GenAI4Drug are comparing it to the libraries listed below
Sorting:
- Papers about Structure-based Drug Design (SBDD)☆118Updated 7 months ago
- ☆41Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆70Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆98Updated last year
- ☆133Updated 8 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆109Updated last year
- ☆49Updated 4 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆111Updated last year
- An awesome & curated list of docking papers☆113Updated 4 months ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆113Updated 4 months ago
- A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)☆90Updated 6 months ago
- S-PLM: Structure-aware Protein Language Model via Contrastive Learning between Sequence and Structure☆67Updated 3 weeks ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆93Updated 7 months ago
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆66Updated 3 months ago
- a multi-property optimization method.☆33Updated 7 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆186Updated 5 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆158Updated 3 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆188Updated 3 months ago
- Official repository for MolCRAFT series☆104Updated this week
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆32Updated 2 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆131Updated 2 weeks ago
- ☆49Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆134Updated 4 months ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆40Updated last year
- ☆64Updated last month
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆52Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆53Updated last month
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆32Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month