Alternatives and similar repositories for SpaceDock

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

• molML / RUSH
  Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…
  ☆19Updated 11 months ago
• molecularinformatics / roshambo2
  ☆41Updated 2 weeks ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 8 months ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆20Updated last year
• oxpig / MolSnapper
  ☆54Updated 8 months ago
• 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
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• f-rianjongdee / bbSelect
  ☆13Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated last week
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆28Updated 11 months ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆40Updated 2 years ago
• sekijima-lab / DiffInt
  ☆20Updated 8 months ago
• WIMNZhao / TERNIFY
  Efficient Sampling of PROTAC-Induced Ternary Complexes
  ☆12Updated 7 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆29Updated 7 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• oxpig / syndirella
  Generates and scores synthetically tractable elaborations from fragment screens
  ☆19Updated last week
• RPirie96 / RGMolSA
  ☆35Updated last year
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆27Updated last month
• joewah / PheSAExamples
  ☆12Updated last year
• MolecularAI / DockStreamCommunity
  ☆28Updated 2 years ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆60Updated last month
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆26Updated 2 years 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
• WIMNZhao / TS_Enhanced
  Enhanced Thompson Sampling
  ☆12Updated 9 months ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆23Updated last year
• iipharma / transpharmer-repo
  ☆41Updated 10 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆49Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year