huankoh / PSICHICLinks
PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
☆121Updated last week
Alternatives and similar repositories for PSICHIC
Users that are interested in PSICHIC are comparing it to the libraries listed below
Sorting:
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆111Updated 2 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆119Updated 3 weeks ago
- ☆144Updated 4 months ago
- Papers about Structure-based Drug Design (SBDD)☆135Updated 3 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆97Updated last week
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆115Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆159Updated last week
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- ☆129Updated last year
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆77Updated 2 years ago
- ☆79Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆65Updated 4 months ago
- ☆65Updated 6 months ago
- 3D_Molecular_Generation☆101Updated last year
- An awesome & curated list of docking papers☆119Updated 9 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆200Updated 10 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- ☆26Updated last year
- Reaction-Conditioned Virtual Screening of Enzymes☆40Updated 6 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆122Updated 9 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- ☆58Updated 5 months ago
- ☆70Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆98Updated 8 months ago
- ☆33Updated 8 months ago
- ☆58Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆275Updated last year
- ☆21Updated last year