hkmztrk / SMILESbasedSimilarityKernelsLinks
☆16Updated 8 years ago
Alternatives and similar repositories for SMILESbasedSimilarityKernels
Users that are interested in SMILESbasedSimilarityKernels are comparing it to the libraries listed below
Sorting:
- 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
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Derivation of structural alerts from bioactivity data sets☆31Updated 9 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- Supporting Information of Publications☆14Updated 6 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machi…☆31Updated 3 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- ☆17Updated 3 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 11 years ago
- ☆32Updated 8 months ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Updated 6 years ago
- ☆10Updated 6 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- ☆17Updated 5 years ago
- ☆37Updated 4 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Updated 5 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Updated 2 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting☆18Updated 5 years ago