The Chemical Data Processing Toolkit
📐 Symmetry-corrected RMSD in Python
A curated list of awesome AI and Bioinformatics.
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.
LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures https://hbat-web.abhishek-tiwari.com
The repository of the course "Machine Learning in Drug Design" at the Jagiellonian University, Kraków, Poland. The page is hosted by the machine learning research group GMUM.
Maximal Unbiased Benchmarking Datasets for Histone Deacetylases and Sirtuin Family
QSAR models and data used for MAO-A and MAO-B virtual screening.
Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.
CSearch: Chemical Space Search via Virtual Synthesis and Global Optimization
MUBD-DecoyMaker2.0 is an easy-to-use computational tool to build maximal unbiased benchmarking sets for assessment of virtual screening approaches.
Energen is a pipeline for generating a dataset of protein-ligand complexes (Enerplex). It integrates absolute free energy perturbation (AFEP) and MM/XBSA energy calculations within a transformer-based latent space for advanced analysis.
An R script that calculates a similarity matrix for a list of protein sequences with the aid of Bleakley-Yamanishi Normalized Smith-Waterman Similarity Score.
Lead Optimization by Safety by Design Toolkit
Maximal Unbiased Benchmarking Datasets for human Chemokine Receptors Family
Here you could find all of my fun and real world problems using Machine learning and Artificial Intelligence.
Interactive Streamlit platform for ADMET analysis, molecular dock 72A9 ing, protein-ligand contact analysis, and 3D molecular visualization.
This repository contains the in sillico analysis (Docking and MD simulations) on benzofuranil chalcones against L. mexicana FRD enzyme
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