Alternatives and similar repositories for scaffold_hopping_whales

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

• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 5 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆27Updated 3 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 4 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆25Updated 5 months ago
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• oxpig / DEVELOP
  ☆55Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆41Updated last year
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• healx / lig3dlens
  ☆55Updated last week
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆44Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆62Updated last year
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• clinfo / SBMolGen
  ☆42Updated 3 years ago
• YuYaoYang2333 / SyntaLinker
  Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
  ☆56Updated 3 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆22Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Conformer Multi-Instance Machine Learning
  ☆59Updated last week
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• fimrie / DeepCoy
  ☆30Updated last year