Alternatives and similar repositories for FP-GNN_CYP:

Users that are interested in FP-GNN_CYP are comparing it to the libraries listed below

• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆24Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• mldlproject / 2021-iCYP-MFE
  Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…
  ☆15Updated last year
• mindrank-ai / PharmaBench
  ☆27Updated 9 months ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆20Updated 5 months ago
• tiantz17 / CARA
  Benchmarking compound activity prediction for real-world drug discovery applications
  ☆11Updated 8 months ago
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆19Updated 3 months ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• prokia / deepHops
  source code for deppHop
  ☆33Updated 2 years ago
• JingHuangLab / SWIT
  ☆10Updated 6 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 2 years ago
• BFeng14 / ActFound
  Official implementation for ActFound: A bioactivity foundation model using pairwise meta-learning
  ☆36Updated 2 months ago
• FatimaNoor74 / VirtuDockDL
  ☆15Updated 3 months ago
• zjujdj / MetalProGNet
  ☆12Updated 6 months ago
• oxpig / MolSnapper
  ☆22Updated 2 months ago
• hnlab / BindingNet
  ☆23Updated 6 months ago
• vtarasv / pocket-cfdm
  Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
  ☆9Updated 8 months ago
• j9650 / MedusaGraph
  ☆28Updated 2 years ago
• LabWeng / MeTDDI
  ☆19Updated 4 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 7 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆12Updated 9 months ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆24Updated 3 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆37Updated 11 months ago
• taoshen99 / AutoMolDesigner
  The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
  ☆21Updated 8 months ago
• HaotianZhangAI4Science / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆19Updated last month
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• WeiLab-Biology / DeepProSite
  ☆28Updated last year