gersteinlab / GenAI4Drug
☆72Updated 3 months ago
Alternatives and similar repositories for GenAI4Drug:
Users that are interested in GenAI4Drug are comparing it to the libraries listed below
- Geometry Deep Learning for Drug Discovery and Life Science☆66Updated 10 months ago
- Papers about Structure-based Drug Design (SBDD)☆94Updated 3 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 10 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆80Updated 10 months ago
- ☆120Updated 4 months ago
- ☆45Updated 4 years ago
- ☆35Updated last year
- ☆63Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- ☆48Updated 6 months ago
- a novel DTA predition method using graph neural network☆74Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆94Updated 8 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆171Updated this week
- An awesome & curated list of docking papers☆102Updated this week
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆86Updated last year
- Diffusion model based protein-ligand flexible docking method☆101Updated 4 months ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆39Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆33Updated 6 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)☆134Updated last week
- ☆51Updated 2 years ago
- ☆33Updated 9 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆102Updated 2 weeks ago
- a multi-property optimization method.☆30Updated 3 months ago
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆30Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆179Updated 3 weeks ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆46Updated 3 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆119Updated 9 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆50Updated last week
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆61Updated last year