Alternatives and similar repositories for compound_target_pairs_dataset

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

• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated 2 years ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆14Updated 4 years ago
• BaoJingxiao / DeepBSP
  Deep Binding Structure RMSD Prediction
  ☆22Updated 4 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 6 months ago
• MolecularAI / DockStreamCommunity
  ☆27Updated 2 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 8 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆44Updated 3 weeks ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year
• harry-maan / gmx_qk
  ☆21Updated 11 months ago
• Abdulk084 / CardioTox
  ☆22Updated 11 months ago
• ld139 / ApoDock_public
  Code for ApoDock
  ☆21Updated 8 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆25Updated 3 years ago
• taoshen99 / AutoMolDesigner
  The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
  ☆30Updated last year
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆28Updated 3 years ago
• FatimaNoor74 / VirtuDockDL
  ☆20Updated last year
• AspirinCode / GENiPPI
  Interface-aware molecular generative framework for protein-protein interaction modulators
  ☆18Updated 11 months ago
• meyresearch / ActiveLearning_BindingAffinity
  Benchmarking active learning protocols for ligand binding affinity prediction
  ☆12Updated last year
• sekijima-lab / mermaid
  ☆12Updated 4 years ago
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆13Updated 9 months ago
• Muzatheking12 / PoseidonQ
  AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps
  ☆18Updated last month
• 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
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated 2 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 8 months ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• quantaosun / FEP-Minus
  Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…
  ☆23Updated last year