Alternatives and similar repositories for SimSite3D:

Users that are interested in SimSite3D are comparing it to the libraries listed below

• sirimullalab / openDMPK
  Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…
  ☆25Updated 3 years ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆31Updated 4 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆18Updated 10 years ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• ELELAB / pyinteraph2
  development repository for PyInteraph2
  ☆22Updated last week
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆27Updated last month
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆27Updated last year
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆18Updated 8 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• gregory-kyro / ChemSpaceAL
  ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
  ☆15Updated last year
• RUBi-ZA / MODE-TASK
  PCA and normal mode analysis of proteins
  ☆17Updated 9 months ago
• oxpig / MolSnapper
  ☆23Updated 4 months ago
• GPCRviz / flareplot
  Visualization tool for changing networks
  ☆19Updated 6 years ago
• rdk / p2rank-datasets
  Datasets for P2Rank project. https://github.com/rdk/p2rank
  ☆20Updated 4 months ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆35Updated this week
• filipsPL / ABChemoinformatics
  ABC of chemoinformatics
  ☆18Updated 6 years ago
• bio-hpc / metascreener
  Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
  ☆25Updated last month
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆29Updated 3 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 11 months ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 3 years ago
• michal-brylinski / efindsite
  Ligand binding site prediction and virtual screening
  ☆12Updated 6 years ago
• zhenglz / OnionNet-SFCT
  Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
  ☆27Updated 3 months ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆32Updated 2 years ago
• ncats / herg-ml
  ☆16Updated 2 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆61Updated 8 months ago
• shiwentao00 / Pocket2Drug
  Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.
  ☆22Updated 2 years ago