Molecular Informatics

Active Search for Computer-aided Drug Design

Classification of Metal Binders by Naive Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble Modeling

Virtual Screening Approach of Bacterial Peptide Deformylase Inhibitors Results in New Antibiotics

Filling Data Gaps by Read-across: A Mini Review on its Application, Developments and Challenges

Predicting Cytotoxicity and Enzymatic Activity of Diverse Chemicals Using Goldfish Scale Tissue and Topminnow Hepatoma Cell Line-based Data

Acute Rat and Mouse Oral Toxicity Determination of Anticholinesterase Inhibitor Carbamate Pesticides: A QSTR Approach

Polypharmacological Drug-target Inference for Chemogenomics

Cheminformatics Driven Development of Novel Therapies for Drug Resistant Prostate Cancer

Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths

Estimating Some General Molecular Descriptors of Saturated Hydrocarbons