Alternatives and similar repositories for scaffold_hopping_whales

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

• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated 3 weeks ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• fimrie / DeepCoy
  ☆28Updated last year
• coleygroup / del_qsar
  ☆30Updated 2 years ago
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• healx / lig3dlens
  ☆53Updated 3 months ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆18Updated 3 years ago
• oxpig / MolSnapper
  ☆45Updated 3 weeks ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆25Updated 6 months ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆27Updated 3 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• PatWalters / TS
  Thompson Sampling
  ☆67Updated 3 weeks ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• sekijima-lab / mermaid
  ☆13Updated 3 years ago