huankoh / PSICHICLinks
PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
☆116Updated last year
Alternatives and similar repositories for PSICHIC
Users that are interested in PSICHIC are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆114Updated last year
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆110Updated 2 years ago
- ☆143Updated 2 months ago
- Diffusion model based protein-ligand flexible docking method☆114Updated last year
- Papers about Structure-based Drug Design (SBDD)☆127Updated last month
- ☆126Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆151Updated 2 weeks ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆88Updated 2 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- ☆77Updated last year
- An awesome & curated list of docking papers☆117Updated 7 months ago
- 3D_Molecular_Generation☆100Updated 11 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆61Updated 3 months ago
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆61Updated 3 weeks ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆74Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- ☆21Updated last year
- Reaction-Conditioned Virtual Screening of Enzymes☆39Updated 4 months ago
- Antibody-Antigen Docking and Affinity Benchmark☆73Updated 4 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆101Updated 2 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆268Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 8 months ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆120Updated 8 months ago
- ☆64Updated 4 months ago
- ☆32Updated 7 months ago
- ☆26Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆95Updated 6 months ago
- ☆69Updated last year