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 6 months ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Updated 5 years ago
- ☆54Updated 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
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆32Updated 3 years ago
- ☆64Updated 3 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆76Updated last year
- A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.☆52Updated 4 months ago
- ☆80Updated last year
- ☆46Updated 2 years ago
- Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining"☆22Updated 2 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 4 months ago
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Updated last year
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆31Updated last year
- ☆19Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- MGA☆44Updated 4 years ago
- ☆54Updated last year
- ☆58Updated last year
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆36Updated last year
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- ☆73Updated 5 years ago
- ☆10Updated 2 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆84Updated 7 months ago
- A python package for computer-aid drug design.☆40Updated 2 weeks ago
- K-BERT for molecular property prediction.☆31Updated 3 years ago
- ☆51Updated 5 years ago
- AttentionDTA: drug--target binding affinity prediction by sequence-based deep learning with attention mechanism☆15Updated 3 years ago
- structure-based explanation methods☆28Updated last year
- DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences☆78Updated 3 years ago