Alternatives and similar repositories for MapLight-TDC

Users that are interested in MapLight-TDC are comparing it to the libraries listed below

• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• idrugLab / FP-GNN_CYP
  ☆15Updated 3 years ago
• coleygroup / del_qsar
  ☆30Updated 2 years ago
• polaris-hub / polaris-method-comparison
  Experiments for the method comparison paper.
  ☆28Updated 5 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• 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
• iipharma / transpharmer-repo
  ☆35Updated 2 months ago
• XinhaoLi74 / Hierarchical-QSAR-Modeling
  ☆31Updated 5 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆60Updated last year
• fimrie / DeepCoy
  ☆28Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆44Updated 4 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆48Updated 2 weeks ago
• molML / traversing_chem_space
  ☆22Updated 9 months ago
• akiyamalab / cycpeptmp
  Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides
  ☆22Updated 3 weeks ago
• DrugAI / ACNet
  ☆15Updated 2 years ago
• Aouidate / Chemoinformatics-compiliation
  In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them
  ☆32Updated 3 months ago
• micahwang / RELATION
  ☆17Updated 2 years ago
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆19Updated 8 months ago
• rdkit / UGM_2024
  13th RDKit UGM. 11-13 September in Zurich, Switzerland
  ☆25Updated 6 months ago
• jp43 / DockBox
  Python package to facilitate the use of popular docking software
  ☆16Updated 2 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated 3 weeks ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆46Updated 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
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 2 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆34Updated last month
• PatWalters / TS
  Thompson Sampling
  ☆67Updated last month