Alternatives and similar repositories for autodocktools-prepare-py3k

Users that are interested in autodocktools-prepare-py3k are comparing it to the libraries listed below

• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆81Updated last month
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆46Updated 2 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆33Updated last month
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated last month
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated last month
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆48Updated 8 months ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated last year
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• molML / traversing_chem_space
  ☆27Updated last year
• carlesperez94 / frag_pele
  FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …
  ☆37Updated 4 years ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆43Updated last year
• gnina / scripts
  ☆26Updated last year
• biomed-AI / DRlinker
  ☆26Updated 2 years ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆43Updated 3 weeks ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆22Updated 4 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 5 months ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated 2 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• oxpig / DEVELOP
  ☆55Updated last year
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆89Updated last year