Alternatives and similar repositories for mole_public

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

• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆90Updated last month
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆70Updated 7 months ago
• molecularinformatics / Computational-ADME
  ☆95Updated last year
• mindrank-ai / PharmaBench
  ☆48Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆81Updated last month
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆78Updated 3 months ago
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆89Updated last year
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆103Updated 10 months ago
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆69Updated last month
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆42Updated last year
• iipharma / transpharmer-repo
  ☆40Updated 7 months ago
• BFeng14 / ActFound
  Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning
  ☆44Updated last year
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆63Updated last month
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆41Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 7 months ago
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆24Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated last month
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated last year
• Mickdub / gvp
  ☆86Updated last year
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆68Updated 7 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆42Updated 4 months ago
• bpmunson / polygon
  POLYGON VAE For de novo Polypharmacology
  ☆40Updated 7 months ago
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated 10 months ago
• coleygroup / del_qsar
  ☆31Updated 3 years ago
• ninglab / DiffSMol
  ☆38Updated 3 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆108Updated 5 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆56Updated 5 months ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆40Updated 2 weeks ago