Alternatives and similar repositories for open_combind

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

• dkoes / conformer_analysis
  ☆17Updated 2 years ago
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆28Updated 2 years ago
• rinikerlab / TorsionAngularBinStrings
  (T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral an…
  ☆14Updated 3 months ago
• Acellera / quantumbind_rbfe
  Input files and binding free energy values from our benchmark with QuantumBind-RBFE
  ☆14Updated 5 months ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆14Updated 3 years ago
• kzfm / FMOkit
  Python toolkit for pre- and post-processing of FMO calculations
  ☆13Updated 2 weeks ago
• maabuu / posebusters_em
  Energy minimization post-processing used in PoseBusters
  ☆12Updated 6 months ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆19Updated last year
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆38Updated 6 months ago
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆17Updated 6 months ago
• durrantlab / subpex
  SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…
  ☆17Updated 3 months ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆16Updated last year
• aivant / ShapeLinker
  ☆24Updated last year
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆36Updated last week
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆24Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆27Updated last month
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆37Updated last week
• HySonLab / Ligand_Generation
  Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
  ☆30Updated last year
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆43Updated last week
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated last year
• molML / traversing_chem_space
  ☆27Updated last year
• CCPBioSim / CCP5_Simulation_of_BioMolecules
  ☆16Updated 2 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆19Updated 10 months ago
• drorlab / GLOW_IVES
  ☆15Updated last year
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆22Updated last month
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year