Molecular Descriptors 0D–3D & Feature Engineering — Hands-on

Develop a strong working knowledge of molecular descriptors from 0D counts to 3D shape indices, and how they feed into QSAR, ADMET and virtual screening workflows. You will generate, inspect and engineer descriptors and fingerprints using RDKit and KNIME, and learn how to prepare a high quality feature matrix that is ready for cheminformatics modeling and analytics.

Molecular Descriptors 0D–3D & Feature Engineering

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Session Index

Session 1 — Descriptor Landscape & Physicochemical Properties Session 2 — Structural, Topological & 3D Descriptors Session 3 — Fingerprints & Feature Engineering Session 4 — Mini Capstone: Descriptor Matrix for Modeling

Session 1

Fee: Rs 8800

Descriptor Landscape & Physicochemical Properties

Types of molecular descriptors and use cases

0D / 1D / 2D / 3D global vs local QSAR / ADMET / VS

Basic physicochemical descriptors

molecular weight logP / logS HBA / HBD / TPSA

Toolchain and calculation basics

RDKit descriptor modules KNIME nodes simple descriptor sanity checks

Session 2

Fee: Rs 11800

Structural, Topological & 3D Descriptors

2D structural and fragment descriptors

atom and bond counts ring systems substructure flags

Topological and connectivity indices

Wiener index Balaban index kappa / chi indices

3D and conformation based descriptors

shape descriptors 3D polar surface conformer generation basics

Session 3

Fee: Rs 14800

Fingerprints & Feature Engineering

Circular and path based fingerprints

ECFP / FCFP Morgan fingerprints MACCS keys

Scaling, transforms and encoding strategies

standardization / normalization log transforms one hot and binning

Feature quality and reduction

variance and correlation filters PCA overview basic feature selection ideas

Session 4

Fee: Rs 18800

Mini Capstone: Descriptor Matrix for Modeling

From curated structures to descriptor table

Theory + Practical

Apply descriptor calculation and feature processing

physicochemical panel fingerprint generation scaling and basic filtering

Deliverables: descriptor matrix and reproducible workflow

feature matrix CSV RDKit or KNIME workflow environment or node list

PDF

Molecular Descriptors 0D–3D & Feature Engineering Training | RDKit, Physicochemical, Topological, Fingerprints

Molecular Descriptors 0D–3D & Feature Engineering — Hands-on