Alternatives and similar repositories for solvation_energy_prediction

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

• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆27Updated last year
• prescient-design / StrainRelief
  ☆27Updated this week
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• Shualdon / QupKake
  ☆33Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆33Updated last year
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆25Updated last year
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆46Updated last year
• RPirie96 / RGMolSA
  ☆35Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆12Updated last year
• samplchallenges / SAMPL9
  ☆31Updated 2 years 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.
  ☆58Updated 8 months ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆19Updated 3 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 9 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆34Updated 2 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 6 months ago
• mqcomplab / MultipleComparisons
  ☆40Updated 3 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆31Updated last month
• HITS-MCM / tauRAMD
  Computation of the drug-target relative residence times from RAMD simulations
  ☆18Updated last year
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆28Updated last year
• molecularinformatics / roshambo2
  ☆35Updated 3 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆15Updated 2 years ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆53Updated last year
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆43Updated last month
• michellab / BioSimSpaceTutorials
  ☆25Updated last year