Alternatives and similar repositories for atom-based_uncertainty_model:

Users that are interested in atom-based_uncertainty_model 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 8 months ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆25Updated last month
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• UnixJunkie / dimorphite_dl
  Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆17Updated 2 years ago
• sekijima-lab / DiffInt
  ☆15Updated 5 months ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 11 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 8 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• frog2000 / Spacial-Score
  A Comprehensive Topological Complexity Indicator for Small Molecules
  ☆15Updated 4 months ago
• vtarasv / pocket-cfdm
  Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
  ☆9Updated 8 months ago
• toshikiochiai / NPVAE
  ☆18Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• litfsindt / LIT-SpaceDock
  ☆14Updated 6 months ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆44Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 10 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated 2 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• rdkit / AutomatedSeriesClassification
  ☆22Updated 3 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 last year
• Shualdon / QupKake
  ☆25Updated 7 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆38Updated 3 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆11Updated 2 weeks ago
• sekijima-lab / mermaid
  ☆12Updated 3 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆22Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated 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.
  ☆45Updated 2 months ago