Alternatives and similar repositories for Fragment-hit-follow-up-chemistry

Users that are interested in Fragment-hit-follow-up-chemistry are comparing it to the libraries listed below

• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆24Updated 5 months ago
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆11Updated 4 years ago
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated last month
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• volkamerlab / plipify
  ☆16Updated 2 years ago
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆17Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆38Updated last month
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• susanhleung / SuCOS
  ☆19Updated 6 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆16Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆24Updated last month
• arwalkerlab / AutoParams
  ☆26Updated last year
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆13Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 10 months ago
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆18Updated 2 years ago
• seekrcentral / seekr2
  Simulation-Enabled Estimation of Kinetic Rates - Version 2
  ☆29Updated 2 months ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆24Updated 8 months ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆37Updated 2 months ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆49Updated 2 months ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• healx / lig3dlens
  ☆53Updated 2 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated last month