Alternatives and similar repositories for docktgrid

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

• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆24Updated 2 months ago
• Genentech / gneprop
  GNEprop is a graph neural network-based model to predict antibacterial activity from molecular structures in virtual screening settings.
  ☆27Updated last month
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆12Updated 5 years ago
• drorlab / GLOW_IVES
  ☆15Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated 2 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 8 months ago
• THGLab / SynLlama
  Code Space of SynLlama
  ☆38Updated 2 weeks ago
• maabuu / posebusters_em
  Energy minimization post-processing used in PoseBusters
  ☆13Updated 7 months ago
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆28Updated last year
• oxpig / STRIFE
  ☆16Updated 3 years ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated 10 months ago
• AngelRuizMoreno / ConcensusPharmacophore
  Consensus pharmacophore for Drug Design
  ☆14Updated 3 months ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆38Updated 3 weeks ago
• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆49Updated last month
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 8 months ago
• rdkit / PREFER
  ☆29Updated 2 years ago
• litfsindt / LIT-SpaceDock
  ☆17Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆25Updated 2 years ago
• SeonghwanSeo / OpenPharmaco
  Open-source protein-based pharmacophore modeling software
  ☆32Updated 9 months ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆24Updated 5 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆20Updated 5 months ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated 2 years ago
• oxpig / AEV-PLIG
  ☆25Updated 9 months ago
• aivant / ShapeLinker
  ☆24Updated last year
• jhenin / SAFEP_tutorial
  A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
  ☆15Updated 8 months ago
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆19Updated 2 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆20Updated 2 years ago
• Acellera / quantumbind_rbfe
  Input files and binding free energy values from our benchmark with QuantumBind-RBFE
  ☆14Updated 7 months ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆44Updated last month