Alternatives and similar repositories for PairMap

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

• kzfm / FMOkit
  Python toolkit for pre- and post-processing of FMO calculations
  ☆13Updated last week
• Acellera / quantumbind_rbfe
  Input files and binding free energy values from our benchmark with QuantumBind-RBFE
  ☆16Updated 9 months ago
• prescient-design / StrainRelief
  ☆30Updated 2 weeks ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆22Updated 4 months ago
• slab-it / FRATTVAE
  ☆20Updated 5 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆21Updated 7 months ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆14Updated 2 years ago
• jhenin / SAFEP_tutorial
  A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
  ☆15Updated 10 months ago
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆27Updated last month
• sekijima-lab / DiffInt
  ☆20Updated 8 months ago
• AnyoLabs / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆17Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 10 months ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆19Updated last year
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆20Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated last week
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆25Updated last month
• Genentech / SASS
  ☆13Updated last year
• joewah / PheSAExamples
  ☆12Updated last year
• oxpig / AEV-PLIG
  ☆27Updated 11 months ago
• f-rianjongdee / bbSelect
  ☆13Updated last year
• SKTeamLab / P4ward
  ☆16Updated last month
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 4 years ago
• arwalkerlab / AutoParams
  ☆28Updated 2 years ago
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆50Updated 3 months ago
• HParklab / DENOISer
  Discriminator for Model Docking
  ☆11Updated last year
• LIT-CCM-lab / SpaceDock
  ☆18Updated last year
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated 2 years ago
• souyakuchan / LLM_DD_Challenge
  Dashboard for LLM Drug Discovery Challenge.
  ☆13Updated 2 years ago
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆13Updated 6 years ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago