Alternatives and similar repositories for YaSAScore:

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

• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 11 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• sdecesco / CNS_MPO
  Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score
  ☆10Updated 6 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆24Updated 2 years ago
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆19Updated 6 months ago
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆13Updated last year
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• jkwang93 / ChemistGA
  ☆24Updated 2 years ago
• coleygroup / desp
  Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
  ☆23Updated 2 months ago
• idrugLab / FP-GNN_CYP
  ☆15Updated 2 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• bigginlab / aescore
  Learning Protein-Ligand Properties with Atomic Environment Vectors
  ☆10Updated 11 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 2 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 5 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• larngroup / DiverseDRL
  ☆12Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• oxpig / MolSnapper
  ☆23Updated 4 months ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• isidroc / bioalerts
  Derivation of structural alerts from bioactivity data sets
  ☆30Updated 9 years ago
• mldlproject / 2021-iCYP-MFE
  Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…
  ☆17Updated last year