A computer-based method was developed for rapid and automatic identification of potential
“frequent hitters”. These compounds show up as hits in many different biological assays …

High throughput virtual screening is acknowledged as the initial means for identifying hit
compounds that will be eventually transformed to leads or drug candidates. To improve …

The aim of virtual high throughput screening is the identification of biologically relevant
molecules amongst either tangible or virtual (large) collections of compounds. Amongst the …

Compound classification and virtual screening methods are capable of exploring and
exploiting molecular similarity beyond chemistry, in accordance with the similar property …

The present volume of the series" Methods and Principles in Medicinal Chemistry" focuses
on a timely topic: Virtual Screening. This new branch of Medicinal Chemistry represents an …

Chemoinformatics is broadly a scientific discipline encompassing the design, creation,
organization, management, retrieval, analysis, dissemination, visualization and use of …

Using decision trees, a model to discriminate between potential drugs and nondrugs has
been developed. Compounds from the Available Chemical Directory and the World Drug …

Recent developments in combinatorial chemistry and high-throughput screening have
dramatically increased the scale on which drug discovery programs are carried out. Along …

How well do different classification methods perform in selecting the ligands of a protein
target out of large compound collections not used to train the model? Support vector …

Prediction of the degree of drug-like character in small molecules is of great industrial
interest. The major barrier, however, is the lack of a definition for drug-like character. We …