Alternatives and similar repositories for DEL-ML-Refactor

Users that are interested in DEL-ML-Refactor are comparing it to the libraries listed below

• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆16Updated this week
• oxpig / MolSnapper
  ☆45Updated 3 weeks ago
• molML / traversing_chem_space
  ☆22Updated 9 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated 2 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆22Updated last year
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆22Updated this week
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆34Updated last month
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆18Updated 6 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆26Updated 2 weeks ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆39Updated last year
• joewah / PheSAExamples
  ☆11Updated 11 months ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆21Updated 9 months ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆12Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 2 weeks ago
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆23Updated 5 months ago
• Rose-STL-Lab / FS-CAP
  few-shot compound activity regression
  ☆13Updated 9 months ago
• mehdikariim / DockCADD-v2
  DockCADD An automated computational framework for molecular docking
  ☆14Updated 2 months ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆16Updated 8 months ago
• litfsindt / LIT-SpaceDock
  ☆16Updated 11 months ago
• SongXia-NYU / DiffDock-NMDN
  ☆13Updated 7 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• THGLab / SynLlama
  Code Space of SynLlama
  ☆17Updated last month
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆25Updated 3 years 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
• ashipiling / GPT_3DSMILES
  ☆26Updated 5 months ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆21Updated 11 months ago