tbwxmu / 2019-nCov
research the 2019-nCov and design the inhibitors with AI
☆13Updated 2 years ago
Alternatives and similar repositories for 2019-nCov:
Users that are interested in 2019-nCov are comparing it to the libraries listed below
- 2018 RDKit UGM☆14Updated 6 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆8Updated 8 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆29Updated 6 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated last year
- ☆28Updated 2 years ago
- ☆10Updated last year
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆28Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- ☆31Updated 6 years ago
- ☆25Updated 5 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- Scripts for running lsc model on other datasets☆13Updated 5 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 3 years ago
- substructure search in large combinatorial spaces using openchemlib☆19Updated last month
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 3 years ago
- ☆25Updated last year
- ☆15Updated 4 years ago
- Applying deep neural networks for retrosynthesis tasks☆36Updated 4 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆21Updated 4 years ago
- ☆36Updated 3 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15Updated 6 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 4 years ago
- ☆38Updated 4 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago