Team-SKI / Publications

Related projects: ⓘ

• KeenThera / fragment_generation
  ☆12Updated last year
• fimrie / DEVELOP
  ☆14Updated 2 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated last year
• sekijima-lab / mermaid
  ☆13Updated 2 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆12Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆25Updated last year
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆15Updated 11 years ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆14Updated 10 months ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆22Updated last year
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆26Updated 3 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆16Updated 2 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆16Updated last month
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆21Updated 2 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 7 months ago
• deep-scaffold / deep_scaffold
  ☆25Updated 4 years ago
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆18Updated 3 months ago
• hnlab / BindingNet
  ☆17Updated 2 months ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆31Updated 9 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 4 years ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆13Updated 2 years ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆12Updated 11 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆42Updated 2 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆21Updated 2 years ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆17Updated 9 months ago
• 5AGE-zhang / TocoDecoy
  ☆12Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆16Updated 3 years ago