Stars
Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules
Generate and auto-execute Python scripts in the cli
Kinase-focused fragment library
Deployment of the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry code via a Docker container.
An open library to work with pharmacophores.
Open-source online virtual screening tools for large databases
This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)
Kernelized rank learning for personalized drug recommendation
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
Interaction Fingerprints for protein-ligand complexes and more
Supporting information from "Predicting the Mitochondrial Toxicity of Small Molecules: Insights From Mechanistic Assays and Cell Painting Data" by Marina Garcia de Lomana, Paula Andrea Marin Zapata…
Compilation of chemoinformatics and machine learning techniques
A playbook for systematically maximizing the performance of deep learning models.
Downloads USPTO patents and finds molecules related to keyword queries
A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.
NWChem: Open Source High-Performance Computational Chemistry
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
Quantum chemistry and solid state physics software package
Explainer for black box models that predict molecule properties
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
Generative RNN for molecule de novo design
Mass Spectrometry for Small Molecules using Deep Learning
The official gpt4free repository | various collection of powerful language models
Systemic Evolutionary Chemical Space Exploration for Drug Discovery