iwatobipen / chemo_infoLinks
☆31Updated 5 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:
- Computational Chemistry Workflows☆55Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- cime public repository☆32Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆17Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆48Updated last week
- The code for the QuickVina homepage.☆34Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆29Updated 2 weeks ago
- ☆27Updated 4 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
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆59Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆92Updated 5 months ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Open-source online virtual screening tools for large databases☆30Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated 10 months ago
- ☆52Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Generative RNN for molecule de novo design☆18Updated 3 years ago