http://Mcule.com a web service providing you a fast and cost-effective way to identify and order new drug candidates has been recently launched. The service is available for the public and it provides a comprehensive, carefully curated database of molecules immediately available for virtual screening. Several screening tools have been already implemented and more will be added on a weekly/month...

Pressure is mounting on the pharmaceutical industry to reduce both the cost of drugs and the time to market. The large number of targets made available in the last decade has created a new area for technologies that can rapidly identify quality lead candidates. Virtual screening is one such technology that is gaining increasing importance in the drug discovery process. Virtual screening is a re...

BACKGROUND Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters. There are a number of software tools that perform virtual screening using AutoDock4 but they require access to dedicated Linux computer clusters. Also no software is avai...

BACKGROUND In the present work, we aim to transfer to the field of virtual screening the predictiveness curve, a metric that has been advocated in clinical epidemiology. The literature describes the use of predictiveness curves to evaluate the performances of biological markers to formulate diagnoses, prognoses and assess disease risks, assess the fit of risk models, and estimate the clinical u...

Enormous advances in genomics have resulted in a large increase in the number of potential therapeutic targets that are available for investigation. This growth in potential targets has increased the demand for reliable target validation, as well as technologies that can identify rapidly several quality lead candidates. Virtual screening, and in particular receptor-based virtual screening, has ...

Division of Applied Life Science (BK21 Program), Environmental Biotechnology National Core Research Center(EB-NCRC), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University, Jinju 660-701, Korea. *E-mail: [email protected] †Bio Computing Major, Korean German Institute of Technology, Seoul 157-033, Korea ‡Division of Quality of Life, Center of Bioanalysis...

In recent years, an epidemic of the highly pathogenic avian influenza H7N9 virus has persisted in China, with a high mortality rate. To develop novel anti-influenza therapies, we have constructed a machine-learning-based scoring function (RF-NA-Score) for the effective virtual screening of lead compounds targeting the viral neuraminidase (NA) protein. RF-NA-Score is more accurate than RF-Score,...