Computational Drug Discovery Methods

Natural products and their structural analogues have historically made a major contribution to pharmacotherapy, especially for cancer and infectious diseases. Nevertheless, natural products also present challenges for drug discovery, such as technical barriers to screening, isolation, characterization and optimization…

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Motivation: The identification of novel drug-target (DT) interactions is a substantial part of the drug discovery process. Most of the computational methods that have been proposed to predict DT interactions have focused on binary classification, where the goal is to determine whether a DT pair interacts or not. Howev…

• ARZUCAN ÖZGÜR TÜRKMEN

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• MUHAMMED ALİ YILDIRIM

PubChem (http://pubchem.ncbi.nlm.nih.gov) is a public repository for biological properties of small molecules hosted by the US National Institutes of Health (NIH). PubChem BioAssay database currently contains biological test results for more than 700 000 compounds. The goal of PubChem is to make this information easil…

• TUĞBA SÜZEK

SUMMARY: We developed a Python package, ProDy, for structure-based analysis of protein dynamics. ProDy allows for quantitative characterization of structural variations in heterogeneous datasets of structures experimentally resolved for a given biomolecular system, and for comparison of these variations with the theor…

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• MEHMET GÖNEN

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPrinciples of Protein−Protein Interactions: What are the Preferred Ways For Proteins To Interact?Ozlem Keskin, Attila Gursoy, Buyong Ma, and Ruth NussinovView Author Information Koc University, Center for Computational Biology and Bioinformatics and College of Engineering, R…

• ZEHRA ÖZLEM KESKİN ÖZKAYA

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPrinciples of Protein−Protein Interactions: What are the Preferred Ways For Proteins To Interact?Ozlem Keskin, Attila Gursoy, Buyong Ma, and Ruth NussinovView Author Information Koc University, Center for Computational Biology and Bioinformatics and College of Engineering, R…

• ATTİLA GÜRSOY

PubChem (http://pubchem.ncbi.nlm.nih.gov) is a public repository for biological activity data of small molecules and RNAi reagents. The mission of PubChem is to deliver free and easy access to all deposited data, and to provide intuitive data analysis tools. The PubChem BioAssay database currently contains 500,000 des…

• TUĞBA SÜZEK

Natural products (NPs) are small molecules produced by living organisms with potential applications in pharmacology and other industries as many of them are bioactive. This potential raised great interest in NP research around the world and in different application fields, therefore, over the years a multiplication of…

• MEHMET AZİZ YİRİK

Cell viability is defined as the number of healthy cells in a sample and proliferation of cells is a vital indicator for understanding the mechanisms in action of certain genes, proteins and pathways involved cell survival or death after exposing to toxic agents. Generally, methods used to determine viability are also…

• AYSUN ADAN