Alternatives and similar repositories for mole_public

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

• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆71Updated 9 months ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆96Updated 2 months ago
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆68Updated 8 months ago
• molecularinformatics / Computational-ADME
  ☆96Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated last week
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆42Updated last year
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆25Updated last year
• BFeng14 / ActFound
  Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning
  ☆45Updated last year
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• Actelion / openchemlib-hyperspace
  substructure search in large combinatorial spaces using openchemlib
  ☆22Updated 4 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆45Updated 5 months ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆104Updated last year
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• mindrank-ai / PharmaBench
  ☆51Updated last year
• ChatterjeeAyan / AI-Bind
  Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
  ☆31Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 8 months ago
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• drorlab / combind
  Integrated physics-based and ligand-based modeling.
  ☆67Updated last month
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 3 months ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆83Updated 4 months ago
• MarieOestreich / DrugDiff
  ☆49Updated 8 months ago
• iambic-therapeutics / np-bench
  A benchmark for 3D biomolecular structure prediction models
  ☆67Updated 6 months ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated last year
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆63Updated last year
• THGLab / SynLlama
  Code Space of SynLlama
  ☆38Updated 3 weeks ago
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆53Updated 5 months ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆75Updated last year
• 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
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆60Updated 3 weeks ago