Alternatives and similar repositories for virtual-screening-validation:

Users that are interested in virtual-screening-validation are comparing it to the libraries listed below

• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated last week
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆38Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• sc8668 / GenScore
  ☆34Updated 11 months ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• fimrie / DeepCoy
  ☆28Updated last year
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated this week
• czodrowskilab / VSFlow
  ☆88Updated 2 months ago
• ComputArtCMCG / PLANET
  ☆58Updated last year
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 6 months ago
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆13Updated 3 weeks ago
• briandasantini / cPEPmatch
  Tool to design cyclic peptides that mimic proteins and target their binding partners.
  ☆12Updated 10 months ago
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆39Updated last month
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆69Updated last month
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆21Updated 2 weeks ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆53Updated 2 weeks ago
• Gervasiolab / OpenBPMD
  ☆59Updated last year
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated last year
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆29Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 3 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆41Updated last month
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆61Updated 4 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆63Updated 2 weeks ago
• PKUGaoGroup / DSDP
  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …
  ☆57Updated 6 months ago
• healx / lig3dlens
  ☆52Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year