wolberlab / pyrod

Related projects: ⓘ

• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆14Updated 4 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆70Updated last year
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆31Updated 9 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆42Updated 3 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆45Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆49Updated 2 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated 8 months ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆51Updated 3 years ago
• otayfuroglu / deepQM
  ☆25Updated 3 months ago
• CBDD / pyMDmix
  ☆12Updated 9 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆42Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 3 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆39Updated 5 months ago
• czodrowskilab / VSFlow
  ☆82Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 7 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆61Updated last month
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆41Updated last month
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆28Updated 5 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆26Updated 2 months ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆30Updated 2 weeks ago
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆27Updated 8 years ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated 9 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆34Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 4 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆36Updated this week
• choderalab / qmlify
  ☆41Updated 2 years ago
• ParImmune / SINAPs
  ☆18Updated 2 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 4 years ago