Alternatives and similar repositories for metascreener

Users that are interested in metascreener are comparing it to the libraries listed below

• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 4 months ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year
• porekhov / CG_probeMD
  a pipeline for running MD simulations in the presence of probe molecules for druggability assessment
  ☆12Updated last year
• Sbolivar16 / MolecularDocking
  Tools for molecular Docking
  ☆26Updated 2 months ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆23Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆24Updated 3 years ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆38Updated 6 months ago
• BIMSBbioinfo / CompassDock
  Official Implementation of CompassDock
  ☆20Updated last year
• dfhahn / protein-ligand-benchmark-analysis
  ☆22Updated 2 years ago
• genki-kudo / Pocket-to-Concavity
  Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
  ☆15Updated last year
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• purnawanpp / Docking-4ieh
  Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3
  ☆29Updated last year
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• Muzatheking12 / PoseidonQ
  AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps
  ☆16Updated last month
• BaoJingxiao / DeepBSP
  Deep Binding Structure RMSD Prediction
  ☆22Updated 4 years ago
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆26Updated 3 years ago
• concept-lab / SiteFerret
  Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest
  ☆13Updated 2 years ago
• ELELAB / pyinteraph2
  development repository for PyInteraph2
  ☆23Updated 6 months ago
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆20Updated last year
• harry-maan / gmx_qk
  ☆21Updated 9 months ago
• meyresearch / BALM
  Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
  ☆29Updated 10 months ago
• liedllab / surface_analyses
  Scores for Hydrophobicity and Charges based on SASAs
  ☆37Updated 3 months ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• ld139 / ApoDock_public
  Code for ApoDock
  ☆20Updated 6 months ago
• azamanos / HydraProt
  ☆20Updated 4 months ago
• Andre-lab / evodock
  A Memetic Algorithm boosts accuracy and speed of all-atom protein-protein docking
  ☆29Updated 3 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆17Updated 2 weeks ago
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆24Updated 3 months ago