yangkevin2 / lsc_experimentsLinks
Scripts for running lsc model on other datasets
☆13Updated 6 years ago
Alternatives and similar repositories for lsc_experiments
Users that are interested in lsc_experiments are comparing it to the libraries listed below
Sorting:
- ☆31Updated 7 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 5 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ☆37Updated 4 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆37Updated 4 years ago
- Learning retrosynthetic pathway design using simulated experience☆20Updated 6 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- ☆39Updated 4 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- ☆14Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 7 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆12Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆75Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆28Updated 2 years ago
- ☆49Updated 8 years ago