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Search results for virtual screening
virtual-screening
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23 search results found
Deeppurpose
⭐
826
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
P2rank
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193
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.
Molpal
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117
active learning for accelerated high-throughput virtual screening
Dd_protocol
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67
Official repository for the Deep Docking protocol
Pyscreener
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56
pythonic interface to virtual screening software
Rxdock
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43
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]
Denoptim
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31
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Pyplif Hippos
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22
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
Rdock
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20
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.
Screenlamp
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18
screenlamp is a Python toolkit for hypothesis-driven virtual screening
Dyscore
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17
Open source code for DyScore
Chemprop
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16
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Pharmaconet
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14
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
Labodock
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13
LABODOCK: A Colab-Based Molecular Docking Tools
Smiles Featurizers
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12
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
Conveyorlc
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10
A pipeline to do virtual screening
Deeplbvs
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10
Ligand-based Virtual Screening using Deep Learning
Siteinterlock
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8
A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed by graph theoretic constraint counting on the covalent and noncovalent bond network. Raschka et al. (2016) Proteins: Structure, Function, and Bioinformatics
Ml Ensemble Docking
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8
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
Zinc Million
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7
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.
Riff
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6
Reaction-informed Fusion of Fragments (RiFF
Sars Cov Mpro
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5
QSAR models and putative agents identified against SARS-CoV-2
Pria Ams Enamine
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5
Virtual screening on PriA-SSB with the AMS and Enamine REAL libraries
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1-23 of 23 search results
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