Alternatives and similar repositories for MapLight-TDC

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

• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• smu-tao-group / ADMET_XGBoost
  Accurate ADMET Prediction with XGBoost
  ☆40Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆64Updated last week
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆90Updated last year
• coleygroup / del_qsar
  ☆31Updated 3 years ago
• DrugBud-Suite / CADD_Vault
  ☆60Updated 8 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• wenhao-gao / synformer
  ☆66Updated 10 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• molecularinformatics / Computational-ADME
  ☆97Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 10 months ago
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆39Updated 2 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆28Updated 4 months ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆63Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆65Updated last year
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆30Updated 2 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆68Updated 2 years ago
• molML / RUSH
  ☆19Updated 8 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆53Updated last week
• mseok / PIGNet2
  Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…
  ☆22Updated 3 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆59Updated last week
• iipharma / transpharmer-repo
  ☆40Updated 7 months ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆81Updated 4 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆47Updated 2 years ago
• yydiao1025 / MacFrag
  ☆27Updated 2 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆76Updated 3 weeks ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 8 months ago