xiaotaw / chembl
Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.
☆15Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for chembl
- 2018 RDKit UGM☆14Updated 6 years ago
- ☆27Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆32Updated 3 years ago
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆24Updated last year
- Everything to do with the Mur Ligase Project☆29Updated last year
- ☆10Updated last year
- Matrix factorization and deep learning for molecular property prediction☆12Updated 5 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆13Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- PaDEL ws descriptors engine☆12Updated 6 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆22Updated 2 years ago
- Generative RNN for molecule de novo design☆17Updated 2 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 3 years ago
- ☆23Updated 6 months ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆22Updated 6 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆8Updated 8 years ago
- ☆26Updated last year
- substructure search in large combinatorial spaces using openchemlib☆19Updated 2 months ago
- ☆13Updated 10 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆25Updated 4 years ago
- Supporting Information of Publications☆14Updated 5 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆16Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago