chembl / chembl_multitask_model
Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS
☆16Updated last month
Alternatives and similar repositories for chembl_multitask_model:
Users that are interested in chembl_multitask_model are comparing it to the libraries listed below
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆13Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆20Updated 7 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆27Updated 3 years ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 5 months ago
- ☆44Updated 3 months ago
- Molecular Reinforcement Learning☆12Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- ☆14Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ☆13Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- ☆17Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆11Updated last year
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆23Updated 9 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- blogpost notebooks☆20Updated 4 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year