isidroc / kekulescopeLinks
Code for KekuleScope
☆11Updated 2 years ago
Alternatives and similar repositories for kekulescope
Users that are interested in kekulescope are comparing it to the libraries listed below
Sorting:
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 4 years ago
- ☆16Updated 7 years ago
- comparing drug classification methods☆22Updated 5 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Updated 5 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- Computational Analysis of Novel Drug Opportunities☆36Updated last month
- ☆11Updated last year
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- ☆10Updated 6 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆23Updated 3 months ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 10 years ago
- Emap2sec is a computational tool to identify protein secondary structures☆16Updated 11 months ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆13Updated 4 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆30Updated 2 years ago
- ☆31Updated 7 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated 7 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- Modeling framework for eTRANSAFE project☆13Updated last month
- ☆16Updated 2 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 5 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 4 years ago