Launch notebooks with 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 (30 min) PYL
  • Slides 2_introduction_informatique (30 min) GP
  • Talktorial Introductif 1 Intro Python, jupyter (40 min) GP
  • Talktorial Introductif 2 Intro chemoinfo - RDKit (1h20) GP

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

• Data Acquisition (1h45-2h) GP

  • Talktorial 1 Data acquisition from ChEMBL

• Filtering (1h45-2h) PYL

  • Descriptors and ADME (1h15)

    • Slides 4_Descripteurs_fingerprints
    • Talktorial 2 Molecular filtering: ADME/Lipinski criteria

  • ACP (45 min)

    • Slides 3_Intro_ACP
    • Notebook ACP

Mercredi 13 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

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

• Clustering (2h) GP

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

• Machine Learning (2h) PYL

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

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

• End of other lessons (2h)
• Exam (2h)

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)