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Drug Discovery

Raccoon2: A GUI facilitating virtual screenings with Autodock and Autodock Vina

in Bioinformatics Programming/Docking/Drug Discovery by

In the previous article, a new plugin called ‘Raccoon’ was mentioned, which helps in preparing virtual screening using Autodock. It provides a simple graphical user interface (GUI) where you can easily load the ligand and protein files in Autodock and perform virtual screening. An advanced version of Raccoon called, ‘Raccoon2’ has been introduced by Forli et al., (2016) [1] as GUI to prepare and analyze Autodock and Autodock Vina virtual screenings. Continue reading “Raccoon2: A GUI facilitating virtual screenings with Autodock and Autodock Vina” »

Prediction of biochemical reactions catalyzed by enzymes in humans

in Algorithms/Drug Discovery/Machine Learning by

There are many biological important enzymes which exist in the human body, one of them is Cytochrome P450 (CyP450) enzymes which are mostly considered in drug discovery due to their involvement in the majority (75%) of drug metabolism [1]. Therefore, various in-silico methods have been applied to predict the possible substrates of CyP 450 enzymes [2-4]. Recently, an in-silico model has been developed to predict the potential chemical reactions mediated by the enzymes present in humans including CyP450 enzymes [5]. Continue reading “Prediction of biochemical reactions catalyzed by enzymes in humans” »

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