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README.md

Launch notebooks with Binder: Binder

GSON Chimie-informatique

Organisation of "GSON chimie informatique sous python" lessons :

Lundi 11 janvier 2021 10h-12h 13h30-15h30

  • Introduction

    • Slides 1_GSON_intro (40 min) PYL
    • Slides 2_introduction_informatique + Talktorial Introductif 1 Intro Python, jupyter (1h20 min) GP
    • Talktorial Introductif 2 Intro chemoinfo - RDKit (1h30) GP

Mardi 12 janvier 10h-12h 13h30-15h30

  • Data Acquisition (4h) GP

    • Talktorial 1 Data acquisition from ChEMBL

Mercredi 13 janvier 10h-12h 13h30-15h30

  • Filtering (1h45-2h) PYL

    • Descriptors and ADME (1h15)

      • Slides 4_Descripteurs_fingerprints
      • Talktorial 2 Molecular filtering: ADME/Lipinski criteria
    • ACP (1h 45 min)

      • Slides 3_Intro_ACP
      • Notebook ACP

Jeudi 14 janvier 10h-12h 13h30-15h30

  • Filtering (1h45) PYL

    • Talktorial 3 Substructure removal : PAINS
  • Ligand based Screening (2h) GP

    • Slides 5_fingerprint_similarity
    • Talktorial 4 Fingerprints and Molecular Similarity

Vendredi 15 janvier 10h-12h 13h30-15h30

  • Machine Learning (2h) PYL

    • 6_Machine Learning
    • Talktorial 7 Machine Learning (ROC curve) PYL
  • Exam (2h)

Non fait

  • Clustering (2h) GP

    • Talktorial 5 : Compound clustering (1h)
    • Talktorial 6 : MCS (1h)

History

  • 2018: Fabrice, Colin

  • 2019: Colin, Gautier

  • 2020: Gautier, Pierre-Yves

    • 21 students
    • Integration of TeachOpenCADD and binder
  • 2021: Gautier, Pierre-Yves

    • 22 students
    • Distance learning, via TEAMS
    • Integration of nbautoeval (Exercises and Quiz)

About

Repository for notebooks shared with students during the lessons of graduate school Orléans numeric cheminformatics.

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