MorganCThomas / SMILES-RNN

Related projects ⓘ

Alternatives and complementary repositories for SMILES-RNN

• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• MolecularAI / Lib-INVENT
  ☆55Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated 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…
  ☆21Updated 10 months ago
• PatWalters / TS
  Thompson Sampling
  ☆52Updated last month
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆26Updated 2 weeks ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated 8 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• PNNL-CompBio / 3D_Scaffold
  ☆25Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated 7 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆45Updated this week
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆29Updated 10 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆39Updated 4 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated 3 weeks ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 5 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆22Updated 2 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated 9 months ago
• meyresearch / SILVR
  ☆33Updated 5 months ago
• mindrank-ai / PharmaBench
  ☆24Updated 7 months ago
• DrugBud-Suite / CADD_Vault
  ☆24Updated last week
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 3 years ago
• MatthewMasters / EDM-Dock
  ☆32Updated last year
• biomed-AI / DRlinker
  ☆21Updated 2 years ago
• ComputArtCMCG / PLANET
  ☆48Updated 10 months ago
• Vfold-RNA / RLDOCK
  ☆30Updated 7 months ago