Alternatives and similar repositories for smina-docking-benchmark

Users that are interested in smina-docking-benchmark are comparing it to the libraries listed below

• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated last week
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• wenhao-gao / SynNet
  ☆92Updated 2 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• fimrie / DeLinker
  ☆38Updated 4 years ago
• DS3Lab / RosENet
  ☆37Updated 4 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆81Updated 5 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆47Updated 7 months ago
• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆70Updated 4 years ago
• iwatobipen / py4chemoinformatics
  Python for chemoinformatics
  ☆51Updated 6 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆85Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆69Updated 6 months ago
• jaimergp / autodocktools-prepare-py3k
  Python 3 fork for the preparation scripts contained in AutoDockTools
  ☆20Updated 4 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆39Updated 4 years ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆33Updated 5 months ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆69Updated 5 months ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• Genentech / Voxbind
  ☆26Updated last year
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆41Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆77Updated last week
• biomed-AI / DRlinker
  ☆25Updated 2 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆66Updated 9 months ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated last year
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated last year