Alternatives and similar repositories for UGM_2024:

Users that are interested in UGM_2024 are comparing it to the libraries listed below

• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆38Updated 4 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 9 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆34Updated 9 months ago
• 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.
  ☆46Updated 3 months ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆41Updated 2 weeks ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• PatWalters / TS
  Thompson Sampling
  ☆60Updated last month
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 11 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆44Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• healx / lig3dlens
  ☆51Updated last week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆20Updated last month
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated last month
• otayfuroglu / deepQM
  ☆26Updated 8 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this week
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆36Updated last year
• litfsindt / LIT-SpaceDock
  ☆15Updated 7 months ago
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆23Updated 11 months ago
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆31Updated last year
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆17Updated 2 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆61Updated 2 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆44Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago