Introduction: DataWarrior is open and interactive software for data analysis and visualization
that integrates well-established and novel chemoinformatics algorithms in a single …

Detection of remote binding site similarity in proteins plays an important role for drug
repositioning and off-target effect prediction. Various non-covalent interactions such as …

Drug discovery projects in the pharmaceutical industry accumulate thousands of chemical
structures and ten-thousands of data points from a dozen or more biological and …

We present OSIRIS, an entirely in-house developed drug discovery informatics system. Its
components cover all information handling aspects from compound synthesis via biological …

We developed a novel approach called SHAFTS (SHA pe-F ea T ure S imilarity) for 3D
molecular similarity calculation and ligand-based virtual screening. SHAFTS adopts a hybrid …

In this study, we aimed to develop a new ligand-based virtual screening approach using an
effective shape-overlapping procedure and a more robust scoring function (denoted by the …

This chapter is a review of the most recent developments in the field of pharmacophore
modeling, covering both methodology and application. Pharmacophore-based virtual …

Background Ligand-based virtual screening experiments are an important task in the early
drug discovery stage. An ambitious aim in each experiment is to disclose active structures …

A series of ethyl 1-(substituted benzoyl)-5-methylpyrrolo [1, 2-a] quinoline-3-carboxylates 4a–
f and dimethyl 1-(substituted benzoyl)-5-methylpyrrolo [1, 2-a] quinoline-2, 3-dicarboxylates …

DNA-encoded libraries (DELs) are widely used in the discovery of drug candidates, and
understanding their design principles is critical for accessing better libraries. Most DELs are …