Merck / DeepNeuralNet-QSAR
☆65Updated 6 years ago
Alternatives and similar repositories for DeepNeuralNet-QSAR:
Users that are interested in DeepNeuralNet-QSAR are comparing it to the libraries listed below
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- ☆32Updated 3 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆57Updated 2 years ago
- Multi-instance ML for ligand bioactivity prediction☆55Updated 5 months ago
- A Python library for structural cheminformatics☆93Updated 10 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Materials from the 2016 RDKit UGM☆39Updated 8 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆85Updated 3 months ago
- AI-powered Virtual Screening☆83Updated last year
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- Simplified and standard interface to a number of cheminformatics toolkits☆87Updated last year
- ☆48Updated 6 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- psi4+RDKit☆98Updated 2 years ago
- QSARtuna: QSAR model building with the optuna framework☆109Updated 2 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆112Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated last month
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- An application for configuring and running simulations with OpenMM☆62Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆134Updated last year
- Interactive data analysis and visualisation with chemical intelligence☆104Updated this week
- A Consensus Docking Plugin for PyMOL☆67Updated 7 months ago
- RDKit related blog posts, notebooks, and data.☆125Updated last week
- Benchmark set for relative free energy calculations.☆103Updated 7 months ago
- Structure-informed machine learning for kinase modeling☆53Updated 3 weeks ago
- DeltaVina scoring function☆39Updated 7 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆112Updated last year
- Code and resources for the EPSRC BioSimSpace project.☆78Updated 2 months ago
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆20Updated 4 years ago