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
  ☆41Updated 8 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• 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.
  ☆50Updated 2 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆69Updated last month
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆49Updated 3 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆75Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• torbengutermuth / SmartChemist
  ☆23Updated last week
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• greglandrum / rdkit-blog-fastpages
  ☆19Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆17Updated 9 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆66Updated 5 months ago
• 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
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆39Updated last year
• 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 3 weeks ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• healx / lig3dlens
  ☆54Updated 4 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆31Updated 2 weeks ago
• otayfuroglu / deepQM
  ☆28Updated last month
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆84Updated 3 weeks ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last year
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆25Updated last year