CSUBioGroup / DTIAMLinks
A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.
☆51Updated 3 months ago
Alternatives and similar repositories for DTIAM
Users that are interested in DTIAM are comparing it to the libraries listed below
Sorting:
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆32Updated 2 years ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆76Updated 2 years ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆32Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆53Updated last year
- ☆78Updated last year
- a deep learning architecture for protein-ligand binding affinity prediction☆76Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆63Updated 3 months ago
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Updated last year
- ☆10Updated 2 years ago
- ☆62Updated 3 years ago
- ☆26Updated last year
- ☆40Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Diffusion model based protein-ligand flexible docking method☆114Updated last year
- ☆58Updated last year
- ☆16Updated last year
- A hybrid pipeline to screen compounds with DrugCLIP and Schrodinger☆19Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆116Updated last year
- A python package for computer-aid drug design.☆36Updated 2 weeks ago
- ☆19Updated last year
- S-PLM: Structure-aware Protein Language Model via Contrastive Learning between Sequence and Structure☆68Updated this week
- K-BERT for molecular property prediction.☆31Updated 3 years ago
- ☆87Updated 3 years ago
- PocketDTA☆30Updated last year
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆83Updated 7 months ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- ☆55Updated last year
- ☆37Updated 4 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year