Alternatives and similar repositories for DeepConf

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

• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆23Updated last month
• slab-it / FRATTVAE
  ☆18Updated 2 months ago
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆19Updated 2 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 7 months ago
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆12Updated last year
• molecularmodelinglab / bigbind
  The BigBind protein-ligand binding dataset (and BayesBind benchmark)
  ☆19Updated 11 months ago
• joewah / PheSAExamples
  ☆12Updated last year
• f-rianjongdee / bbSelect
  ☆13Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• WIMNZhao / TS_Enhanced
  Enhanced Thompson Sampling
  ☆11Updated 6 months ago
• ycu-iil / DyRAMO
  DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization
  ☆12Updated 7 months ago
• MolecularAI / reinforcement-learning-active-learning
  ☆11Updated last year
• RoucairolMilo / DrugSynthMC
  ☆12Updated last year
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆16Updated 9 months ago
• wangzhehyd / fastsmcg
  Data and code required to reach the main conclusions of the fastsmcg paper
  ☆10Updated 2 years ago
• zhangruochi / MolFeSCue
  ☆12Updated last year
• oxpig / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆13Updated last year
• AlanHassen / led3score
  ☆13Updated last year
• MingyuanXu / Tree-Invent
  Tree-Invent: A novel molecular generative model constrained with topological tree
  ☆12Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 5 months ago
• AnyoLabs / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆17Updated last year
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆18Updated last year
• dkoes / conformer_analysis
  ☆17Updated 2 years ago
• 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.
  ☆19Updated 9 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated last month
• AspirinCode / DrugAI_Drug-Likeness
  Drug-Likeness
  ☆16Updated 2 years ago
• CQ-zhang-2016 / Rag2Mol
  Structure-based drug design based on Retrieval Augmented Generation
  ☆19Updated last year
• egg5154 / MolSculptor
  ☆22Updated 2 weeks ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year