haiping1010 / DeepBindRG
☆15Updated 5 years ago
Alternatives and similar repositories for DeepBindRG:
Users that are interested in DeepBindRG are comparing it to the libraries listed below
- Model to predict kinase-ligand pKi values.☆12Updated last year
- ☆14Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆15Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆9Updated 9 months ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- a protein descriptor for site prediction☆16Updated 5 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 3 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆21Updated 3 years ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆10Updated 4 months ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 6 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆12Updated 9 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆11Updated 3 weeks ago
- ☆16Updated 10 months ago
- ☆30Updated 11 months ago
- Generative models of chemical data for PaccMann^RL☆14Updated last year
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆39Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 2 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆25Updated 3 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15Updated 6 years ago
- ☆16Updated 2 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆8Updated 8 years ago
- ☆20Updated 3 years ago
- Implementation of MolSearch paper☆22Updated last year
- ☆12Updated 4 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆26Updated 2 years ago
- DeepCDA☆12Updated 4 years ago