Structure-activity relationships drug quality

Quality saves money. The rubbish-in/rubbish-out maxim is especially true in drug discovery. Not only is screening expensive, but also the processing of screening data and building accurate structure-activity relationships, and bad compounds must be removed. 

Probably the best known field in chemistry in which modeling is applied almost mandatorily are quantitative structure-activity relationship (QSAR) studies (see Environmental Chemistry QSAR Quality Control, Data Analysis and Quantitative Structure-Activity Relationships in Drug... 

Artificial Intelligence in Chemistry Chemical Engineering Expert Systems Chemometrics Multivariate View on Chemical Problems Electrostatic Potentials Chemical Applications Environmental Chemistry QSAR Experimental Data Evaluation and Quality Control Fuzzy Methods in Chemistry Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Machine Learning Techniques in Chemistry NMR Data Correlation with Chemical Structure Protein Modeling Protein Structure Prediction in ID, 2D, and 3D Quality Control, Data Analysis Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR) Shape Analysis Spectroscopic Databases Structure Determination by Computer-based Spectrum Interpretation. 

---