Alternatives and similar repositories for pmapper:

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

• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆116Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 3 weeks ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆70Updated 2 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆55Updated 8 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆53Updated 2 months ago
• oxpig / DeLinker
  ☆125Updated 2 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 2 months ago
• czodrowskilab / VSFlow
  ☆85Updated last month
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 4 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆68Updated last month
• 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
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆65Updated 10 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆105Updated 10 months ago
• PatWalters / TS
  Thompson Sampling
  ☆66Updated last week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 3 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆137Updated last year
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated 2 years ago
• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆97Updated this week
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆186Updated last year
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆49Updated 6 years ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆104Updated 5 months ago
• molecularinformatics / roshambo
  ☆78Updated 7 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated 3 weeks ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆114Updated last year