Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
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Updated
May 30, 2024 - Python
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
Mixed continous/categorical flow-matching model for de novo molecule generation.
A modular inverse QSAR pipeline
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
This repository is the collection point of reference data for the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
MolDrug is a python package for drug-oriented optimization on the chemical space
Pose checks for 3D Structure-based Drug Design methods
A Comprehensive, Free, and Fast-Responsive Ligand-Based Drug Design Platform
Physiological modeling into the metaverse of Mycobacterium tuberculosis beta CA inhibition mechanism
Interaction Fingerprints for protein-ligand complexes and more
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
De Novo Drug Design
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
The Website of the Ramiréz Lab
Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany
Computational Analysis of Novel Drug Opportunities
This pipeline facilitates setting up ligand docking against a protein using AutoDock-GPU. It streamlines the process of docking a ligand library onto a protein structure, leveraging the enhanced performance of AutoDock-GPU for faster results.
List of molecular design using Generative AI and Deep Learning
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.
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