The Website of the Ramiréz Lab
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Updated
May 16, 2024 - HTML
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
A modular inverse QSAR pipeline
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
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).
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
MolDrug is a python package for drug-oriented optimization on the chemical space
Computational Analysis of Novel Drug Opportunities
Mixed continous/categorical flow-matching model for de novo molecule generation.
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.
De Novo Drug Design
TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
A python package for performing GROMACS simulation ensembles
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
A curated list of FREE courses available online from top universities of the world on Computational Biology and Bioinformatics.
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