Alternatives and similar repositories for subpex

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

• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆35Updated 4 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 10 months ago
• GilbertoPPereira / PROTACability
  ☆13Updated 2 years ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆44Updated 4 months ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆13Updated 11 months ago
• genki-kudo / Pocket-to-Concavity
  Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
  ☆16Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 8 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 10 months ago
• oxpig / AEV-PLIG
  ☆27Updated 11 months ago
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆18Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated this week
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆25Updated last month
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆27Updated 2 months ago
• Acellera / quantumbind_rbfe
  Input files and binding free energy values from our benchmark with QuantumBind-RBFE
  ☆16Updated 9 months ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆14Updated 2 years ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆14Updated 4 years ago
• f-rianjongdee / bbSelect
  ☆13Updated last year
• 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
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆29Updated 2 years ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆19Updated last year
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆21Updated 8 months ago
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• harry-maan / gmx_qk
  ☆21Updated last year
• WIMNZhao / TERNIFY
  Efficient Sampling of PROTAC-Induced Ternary Complexes
  ☆12Updated 8 months ago
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆50Updated this week
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆20Updated last year
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆21Updated 2 years ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆22Updated last week
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆34Updated 3 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago