Alternatives and similar repositories for bigbind

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

• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆16Updated 8 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated 2 months ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 7 months ago
• i-TripleD / 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…
  ☆15Updated 11 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆15Updated last year
• oxpig / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆11Updated 2 years ago
• zchwang / IGModel
  This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.
  ☆18Updated 5 months ago
• hnlab / BindingNet
  ☆25Updated 11 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated 2 weeks ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• tiantz17 / CARA
  Benchmarking compound activity prediction for real-world drug discovery applications
  ☆12Updated last year
• molML / traversing_chem_space
  ☆22Updated 9 months ago
• vtarasv / pocket-cfdm
  Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
  ☆10Updated last year
• GilbertoPPereira / PROTACability
  ☆12Updated last year
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆25Updated 2 months ago
• durrantlab / subpex
  SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…
  ☆16Updated last year
• Rose-STL-Lab / FS-CAP
  few-shot compound activity regression
  ☆13Updated 9 months ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆12Updated last year
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• litfsindt / LIT-SpaceDock
  ☆16Updated 11 months ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• SongXia-NYU / DiffDock-NMDN
  ☆13Updated 7 months ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• joewah / PheSAExamples
  ☆11Updated 11 months ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆22Updated this week