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
  ☆65Updated 5 months ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆41Updated last year
• BFeng14 / ActFound
  Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning
  ☆42Updated 9 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆76Updated 3 weeks ago
• molecularinformatics / Computational-ADME
  ☆90Updated last year
• mindrank-ai / PharmaBench
  ☆44Updated last year
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆75Updated this week
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆66Updated 4 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆61Updated 4 months ago
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆20Updated last year
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆74Updated 3 weeks ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆35Updated last month
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆57Updated 6 months ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆40Updated last year
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 4 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆82Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆47Updated 6 months ago
• lhm30 / PIDGINv3
  Protein target prediction using random forests and reliability-density neighbourhood analysis
  ☆41Updated 5 years ago
• oxpig / MolSnapper
  ☆50Updated 2 months ago
• molML / traversing_chem_space
  ☆25Updated 11 months ago
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆64Updated 2 years ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆94Updated 8 months ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆36Updated 3 weeks ago
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated last year
• fimrie / DeLinker
  ☆38Updated 4 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆64Updated 2 years ago
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆55Updated 2 weeks ago
• iipharma / transpharmer-repo
  ☆36Updated 4 months ago
• bpmunson / polygon
  POLYGON VAE For de novo Polypharmacology
  ☆38Updated 5 months ago