Predicting Physicochemical Properties — Hands-on

Build reliable physicochemical property predictors for pKa, logP/logD, and solubility. This hands-on module spans data curation and standardization, fragment-based/QM/COSMO-style approaches, and machine-learning regression with microstate-aware calculations. You will generate pH-dependent property panels, calibrate against reference sets, quantify uncertainty, and craft design rules that translate to medicinal chemistry decisions.

Predicting Physicochemical Properties (pKa, logP/logD, Solubility)

Help Desk · WhatsApp

Session Index

Session 1 — Endpoints, Data & Microstates Session 2 — Models: Fragment, QM & ML Session 3 — Calibration, pH-Dependence & Uncertainty Session 4 — Mini Capstone: Property Panel & Rules

Session 1

Fee: Rs 19800

Endpoints, Data & Microstates

Definitions & measurement contexts

pKa (macro vs micro) logP vs logD kinetic vs thermodynamic solubility

Curation & standardization

salts/tautomers/neutralization unit/condition harmonization scaffold/time-aware splits

Tautomers & protonation states

microstate enumeration population weighting pH-dependent properties

Session 2

Fee: Rs 22800

Models: Fragment, QM & ML

Fragment/fragment-additivity baselines

H substituent constants Hansch/Taft-style parameters descriptor engineering

QM/COSMO-style methods (lite)

microspecies energies implicit solvent ideas computational cost vs accuracy

ML regressors for properties

RF/XGBoost/linear baselines graph/transformer (optional) regularization & CV

Session 3

Fee: Rs 25800

Calibration, pH-Dependence & Uncertainty

External calibration & transfer

holdout/external sets domain shift checks bias/variance review

pH profiles & logD curves

speciation vs pH permeability & ionization biorelevant media notes

Uncertainty & AD

ensembles/bootstrap conformal intervals applicability domain flags

Session 4

Fee: Rs 29800

Mini Capstone: Property Panel & Design Rules

Build a property panel pipeline (pKa, logP/logD, Solubility)

Theory + Practical

pH-profiled outputs & flags

logD curves ionization & permeability notes solubility risk bands

Deliverables

ranked compound sheet (CSV) calibrated report (PDF/HTML) configs/notebooks for reruns

PDF

Predicting Physicochemical Properties (pKa, logP/logD, Solubility) | Microstate- & pH-Aware Models

Predicting Physicochemical Properties — Hands-on