Automated pipeline for pharmacophore based virtual screening using the interface of pharmit interactive exploration of chemical space and ADMET analysis using ADMETLAB 2.0 API
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Updated
Jun 6, 2024 - Python
Automated pipeline for pharmacophore based virtual screening using the interface of pharmit interactive exploration of chemical space and ADMET analysis using ADMETLAB 2.0 API
An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on the results from a virtual screening campaign of the Enamine REAL space to identify hits. Use the link below to learn about other READDI-AViDD projects.
PDB-CAT is a Jupyter Notebook that aims to automatically categorize the PDB structures based on the type of interaction between atoms in the protein and the ligand, and checking for any mutations in the sequence.
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.
Create customized voxel representations of protein-ligand complexes using GPU.
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
A short notebook with a similarity based virtual screening example.
Your one-stop solution for protein-ligand docking. This pipeline simplifies molecular docking, helping researchers study protein-ligand interactions efficiently. It offers clear instructions and customizable options for easy virtual screening. Simplify drug discovery, explore confidently!
An SGC Open Chemistry Networks Project (number 20) dedicated to finding hits vs CHIKV nsp2 helicase based on a Virtual Screen of Enamine REAL compounds.
Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
Principal Component Analysis with Python
The official repository for the CBM paper "Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening".
LABODOCK: A Colab-Based Molecular Docking Tools
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.
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)
Official repository for the Deep Docking protocol
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