rolayoalarcon / mole_antimicrobial_potentialLinks
Using MolE pre-trained representation to predict novel antimicrobial compounds
☆11Updated 3 months ago
Alternatives and similar repositories for mole_antimicrobial_potential
Users that are interested in mole_antimicrobial_potential are comparing it to the libraries listed below
Sorting:
- The MolE pre-training framework to learn general molecular representations from unlabeled structures☆12Updated 3 months ago
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆35Updated last year
- ☆52Updated last year
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Updated 4 years ago
- 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…☆71Updated 2 years ago
- ☆10Updated 2 years ago
- ☆52Updated last year
- S-PLM: Structure-aware Protein Language Model via Contrastive Learning between Sequence and Structure☆69Updated 2 months ago
- ☆45Updated last year
- A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.☆46Updated last month
- ☆86Updated 2 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆79Updated 4 months ago
- ☆77Updated last year
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆32Updated last year
- Pretrainable geometric graph neural network for antibody affinity maturation☆60Updated 5 months ago
- a deep learning architecture for protein-ligand binding affinity prediction☆76Updated last year
- Bioinformatics'2022 PerceiverCPI: A nested cross-attention network for compound-protein interaction prediction☆36Updated last year
- A PyTorch implementation of GCN with mutual attention for protein-protein interaction prediction☆61Updated 4 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆114Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆55Updated last month
- MGA☆44Updated 4 years ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆109Updated last year
- GraphSite: protein-DNA binding site prediction using graph transformer and predicted protein structures☆60Updated last year
- ☆53Updated last year
- ☆26Updated last year
- a deep learning architecture for RNA-ligand binding sites prediction☆18Updated last year
- ☆130Updated 2 months ago
- ☆139Updated 3 weeks ago