Topic: virtual-screening Goto Github
Some thing interesting about virtual-screening
Some thing interesting about virtual-screening
virtual-screening,Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
User: aamini
virtual-screening,QSAR models and putative agents identified against SARS-CoV-2
User: alvesvm
virtual-screening,[Master Thesis 2017] Scripts for calculating metrics to assess performance of a drug design software.
User: arudzinska
virtual-screening,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.
Organization: cbdd
Home Page: https://rdock.github.io
virtual-screening,active learning for accelerated high-throughput virtual screening
Organization: coleygroup
virtual-screening,pythonic interface to virtual screening software
Organization: coleygroup
virtual-screening,Prediction model used in the paper: Accelerated Design of Near-Infrared-II Molecular Fluorophores via First-Principle Understanding and Machine Learning.
User: cpfpengfei
virtual-screening,Reaction-informed Fusion of Fragments (RiFF
User: dehaenw
virtual-screening,DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Organization: denoptim-project
virtual-screening,All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Organization: drugbud-suite
Home Page: https://drugbud-suite.github.io/dockm8-web/
virtual-screening,Data accompanying the manuscript on SIFts- and ML-based methods in Virtual Screening for RNA binding ligands.
User: filipspl
virtual-screening,Datasets used in the tox21 challenge
User: filipspl
virtual-screening,Source code and dataset for paper titled "Pharmacophore-based ML model to predict ligand selectivity for E3 ligase binders"
Organization: fraunhofer-itmp
virtual-screening,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!
User: gautammalik-git
virtual-screening,Virtual screening on PriA-SSB with the AMS and Enamine REAL libraries
Organization: gitter-lab
virtual-screening,Virtual screening on PriA-SSB and RMI-FANCM with the LifeChem library
Organization: gitter-lab
virtual-screening,Create customized voxel representations of protein-ligand complexes using GPU.
Organization: gmmsb-lncc
Home Page: https://docktgrid.readthedocs.io
virtual-screening,Mitigating Activity Cliff-induced Discrepancies in Deep Learning of Compound-Protein Interaction
User: gu-yaowen
virtual-screening,Official repository for the Deep Docking protocol
User: jamesgleave
virtual-screening,Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
User: jriccil
Home Page: https://pubs.acs.org/doi/10.1021/acs.jcim.1c00511
virtual-screening,MUBD-DecoyMaker2.0 is an easy-to-use computational tool to build maximal unbiased benchmarking sets for assessment of virtual screening approaches.
User: jwxia2014
virtual-screening,Maximal Unbiased Benchmarking Datasets for Histone Deacetylases and Sirtuin Family
User: jwxia2014
virtual-screening,A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
User: kexinhuang12345
Home Page: https://doi.org/10.1093/bioinformatics/btaa1005
virtual-screening,Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
User: labmolufg
virtual-screening,V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.
User: mcsorkun
Home Page: https://dataverse.harvard.edu/dataset.xhtml?persistentId=doi:10.7910/DVN/SNCZF4
virtual-screening,Automatic identification of important interactions and interaction-frequency-based scoring in protein-ligand complexes
User: michabirklbauer
Home Page: https://github.com/michabirklbauer/PIA
virtual-screening,Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
Organization: moleculetransformers
virtual-screening,Software for performing Automatic Ligand-guided Backbone Ensemble Receptor Optimization with ICM
User: mrueda
virtual-screening,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.
User: quantaosun
virtual-screening, Docking Factory is a tool to automate molecular docking runs on an HPC cluster using the Dask framework. DockingFactory provides unified way of running molecular docking with different software backends: AutoDock Vina, Smina, Qvina2, and rDock.
Organization: quantori
virtual-screening, rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. This fork adds changes to rDock that allow it to be a part of DockingFactory.
Organization: quantori
virtual-screening,HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
User: radifar
Home Page: https://pyplif-hippos.readthedocs.io
virtual-screening,screenlamp is a Python toolkit for hypothesis-driven virtual screening
User: rasbt
Home Page: https://psa-lab.github.io/screenlamp
virtual-screening,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.
User: rdk
Home Page: https://rdk.github.io/p2rank/
virtual-screening,RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
Organization: rxdock
Home Page: https://rxdock.gitlab.io/
virtual-screening,LABODOCK: A Colab-Based Molecular Docking Tools
User: ryanzr
virtual-screening,VSpipe - A pipeline to carry out virtual screenings
User: sabifo4
virtual-screening,Open-source protein-based pharmacophore modeling software
User: seonghwanseo
virtual-screening,Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
User: seonghwanseo
Home Page: https://arxiv.org/abs/2310.00681
virtual-screening,Lo-Hi Splitter for Modern Splits of Molecular Datasets
User: steshinss
virtual-screening,Ligand-based Virtual Screening using Deep Learning
User: taneishi
virtual-screening,Principal Component Analysis with Python
User: taneishi
virtual-screening,The official repository for the CBM paper "Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening".
User: taoshen99
virtual-screening,A software for analysis and fast virtual screen of KEGG_DRUG molecular database of accepted drugs classificated by ATC codes
User: tonibois
virtual-screening,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)
User: uamcantwerpen
virtual-screening,PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the ligand, and checking for any mutations in the sequence.
Organization: urv-cheminformatics
Home Page: https://ariadnallopps-organization.gitbook.io/pdb-cat
virtual-screening,A pipeline to do virtual screening
User: xiaohuazhangllnl
virtual-screening,Open source code for DyScore
User: yanjunli-cs
virtual-screening,Rational Protein Design with Unnatural Amino Acids (the RPDUAA program)
User: zhr2pku
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.