Alternatives and similar repositories for 3D_Scaffold

Users that are interested in 3D_Scaffold are comparing it to the libraries listed below

• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆27Updated last month
• litfsindt / LIT-SpaceDock
  ☆16Updated 11 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆49Updated last month
• MorganCThomas / MolScore_examples
  Examples of MolScore implementations
  ☆9Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• biomed-AI / DRlinker
  ☆25Updated 2 years ago
• pfnet-research / RJT-RL
  RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning
  ☆23Updated 2 years ago
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆24Updated last year
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆25Updated 3 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…
  ☆25Updated last year
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆17Updated 9 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆44Updated 3 years ago
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆15Updated 4 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• YanjunLi-CS / dyscore
  Open source code for DyScore
  ☆20Updated 2 years ago
• oxpig / MolSnapper
  ☆48Updated last month
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 3 months ago
• karanicolaslab / combichem
  Virtual screening approach for fragments selection and merging to lead-like compounds
  ☆13Updated 3 years ago