iwatobipen / chemo_infoLinks
☆32Updated 7 months ago
Alternatives and similar repositories for chemo_info
Users that are interested in chemo_info are comparing it to the libraries listed below
Sorting:
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- The code for the QuickVina homepage.☆36Updated 3 years ago
- ☆16Updated 6 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆44Updated 3 weeks ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆27Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- cime public repository☆33Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆60Updated 3 years ago
- MD pharmacophores and virtual screening☆34Updated last year
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- ☆98Updated 9 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆37Updated 3 years ago
- ☆14Updated 5 months ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 4 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago