mokarrom / mpi-vina

Related projects ⓘ

Alternatives and complementary repositories for mpi-vina

• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆23Updated 6 years ago
• XiaohuaZhangLLNL / VinaLC
  A parallel molecular docking program based on AutoDock Vina
  ☆19Updated 6 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆32Updated 11 months ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 2 years ago
• iwatobipen / chemo_info
  ☆32Updated 3 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆33Updated 3 years ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆16Updated 5 years ago
• hocinebib / PisaPy
  Python code to automatically interact with PDBePISA web server
  ☆10Updated 2 years ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 6 years ago
• HITS-MBM / conan
  Analysis of contacts in molecular dynamics trajectories
  ☆41Updated 5 years ago
• vmullig / ndm1_design_scripts
  Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1
  ☆16Updated 3 years ago
• Hoecker-Lab / protlego
  Automated construction of protein chimeras and their analysis.
  ☆15Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 2 weeks ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆17Updated last month
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• 0ut0fcontrol / isoRMSD
  calculating RMSD between 2 conformers with different atom names
  ☆13Updated 3 years ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• harry-maan / gmx_qk
  ☆20Updated last year
• JoaoRodrigues / interfacea
  An open-source library for the analysis of protein interactions.
  ☆29Updated 2 years ago
• bbyun28 / QSAR-DrugDiscovery-with-RDkit
  ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
  ☆13Updated 4 years ago
• czodrowskilab / VSFlow
  ☆85Updated last year
• fergaljd / cyclops
  ☆15Updated 7 years ago
• haddocking / fcc
  Fraction of Common Contacts Clustering Algorithm for Protein Structures
  ☆26Updated 3 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆60Updated 5 months ago
• yabmtm / Free-Energy-Perturbation-FEP
  Scripts for running alchemical, free-energy perturbation simulations using Gromacs
  ☆13Updated 6 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 11 years ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆30Updated 2 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago