ci-lab-cz / pharmd

Related projects ⓘ

Alternatives and complementary repositories for pharmd

• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆29Updated last week
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 5 years ago
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆27Updated 8 years ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• czodrowskilab / VSFlow
  ☆84Updated last year
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 5 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆26Updated 2 weeks ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago
• tubiana / screening_protocol
  Screening protocol with AUTODOCK-GPU
  ☆10Updated last year
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆14Updated 4 years ago
• Vfold-RNA / RLDOCK
  ☆30Updated 7 months ago
• otayfuroglu / deepQM
  ☆27Updated 5 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆27Updated 4 months ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆23Updated 6 years ago
• PatWalters / TS
  Thompson Sampling
  ☆52Updated last month
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated this week
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆18Updated last month
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆23Updated 5 months ago
• ci-lab-cz / streamd
  Automate MD associated calculations
  ☆29Updated 3 weeks ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆17Updated 3 weeks ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆19Updated 2 months 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