Alternatives and similar repositories for Reaction-Condition-Selector

Users that are interested in Reaction-Condition-Selector are comparing it to the libraries listed below

• ashipiling / GPT_3DSMILES
  ☆26Updated 5 months ago
• hnlab / BindingNet
  ☆25Updated 11 months ago
• karanicolaslab / combichem
  Virtual screening approach for fragments selection and merging to lead-like compounds
  ☆13Updated 3 years ago
• qiangbo1222 / Uni-RXN-official
  ☆27Updated last year
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• IDEA-XL / LigUnity
  Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…
  ☆18Updated last week
• quantaosun / NAMD-FEP
  Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…
  ☆25Updated 2 years ago
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆31Updated this week
• antwiser / OptADMET
  ☆10Updated last year
• NilsDunlop / PROTACFold
  A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.
  ☆21Updated last week
• batistagroup / DirectMultiStep
  DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
  ☆19Updated last month
• zhangruochi / MolFeSCue
  ☆12Updated 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
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated 2 weeks ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• DevSlem / Mol-AIR
  Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.
  ☆16Updated 3 months ago
• quantaosun / Gromacs-ABF
  This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…
  ☆13Updated 2 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• zchwang / IGModel
  This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.
  ☆18Updated 5 months ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆25Updated 2 months ago
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆15Updated last year
• MolFilterGAN / MolFilterGAN
  ☆14Updated 2 years ago
• pfizer-opensource / transform-molecules
  ☆17Updated 2 years ago