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| | Workshop: In Silico Drug Design by AutoDock | In: The 3rd International Mediterranean Science and Engineering Congress (IMSEC 2018) 24-26 October 2018; Adana, Türkiye | By: Dr. Mahmoud MIRZAEI from @in_silico_drug_design Group | join us with @in_silico_drug_design group 😊👋 | #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd I #computer_aided_drug_design #qsar #docking #autodock #gaussian #science #computer #pharmaceutical_chemistry #medicinal_chemistry #medicine #pharmacy #chemistry #physics #mathematics #biology #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science |

: , Every year World Alzheimer’s Day takes place on 21 September, and is the focus of World Alzheimer's Month in September ‘ It’s an opportunity for organisations and individuals around the world to raise awareness, highlight issues faced by people affected by dementia and demonstrate how we can overcome them to help people live well with dementia , ‘ #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd I #computer_aided_drug_design #qsar #docking #autodock #gaussian #science #computer #pharmaceutical_chemistry #medicinal_chemistry #medicine #pharmacy #chemistry #physics #mathematics #biology #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science

, ‘ In silico Modeling is otherwise known as computer modeling ‘ It allows you to simulate behaviors on a computer screen ‘ “Researchers have developed a wide range of sophisticated computer models that simulate human biology and the progression of developing diseases” (“Alternatives to Animal Testing”) ‘ Using computers will allow researchers to visualize and predict what the human response will be to a specific drug or substance , ‘ #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd #computer_aided_drug_design #qsar #docking #autodock #gaussian #science #computer #pharmaceutical_chemistry #medicinal_chemistry #medicine #pharmacy #chemistry #physics #mathematics #biology #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science

, ‘ ‼️The 'magic bullet' ‘ A chemical substance can selectively affect physiological processes in the body ‘ A ‘magic bullet’ is a substance that can seek out and kill the disease causing agents only ‘ Paul Ehrlich (1854 – 1915); who developed the term ‘magic bullet’, Received the Nobel Price for Physiology and Medicine 1908 , ‘ #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd #computer_aided_drug_design #qsar #docking #autodock #gaussian #medicinal_chemistry #pharmacy #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science

: % In silico (literally cod Latin for "in silicon", alluding to the mass use of silicon for semiconductor computer chips) is an expression used to mean "performed on computer or via computer simulation" : The phrase was coined in 1989 as an allusion to the Latin phrases in vivo, in vitro, and in situ, which are commonly used in biology and refer to experiments done in living organisms, outside living organisms, and where they are found in nature, respectively : : #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd #computer_aided_drug_design #qsar #docking #autodock #gaussian #medicinal_chemistry #pharmacy #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science

_ : I am the Invited Speaker in... . “The 3rd International Mediterranean Science and Engineering Congress” (IMSEC 2018); . Çukurova University, Adana, TURKEY; . October 24-26, 2018 . More information: www.imsec.info : : #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd #computer_aided_drug_design #qsar #docking #autodock #gaussian #medicinal_chemistry #pharmacy #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science

: : About this book : The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships . The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations : : #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd #computer_aided_drug_design #qsar #docking #autodock #gaussian #medicinal_chemistry #pharmacy #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science

: : The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug data with comprehensive drug target information . www.drugbank.ca : : #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd #computer_aided_drug_design #qsar #docking #autodock #gaussian #medicinal_chemistry #pharmacy #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science

: : Pharm D Thesis by Mehdi SOLEIMANI (@mehdi_soleymaniii71); Member of In Silico Drug Design Group : Title: Targeted Structural Chemistry Investigations of Propylthiouracil Derivatives for Better Inhbitions of Lactoperoxidase Enzyme : Brief Description: Thyroid is one of the most important glands in the body, which is responsible for regulating the metabolism and human growth. Hyperthyroidism is one of the serious diseases, in which excessive hormones are expressed. Among the anti-thyroid drugs, 6-propylthiouracil (PTU) could inhibit the production and secretion of the hormones by inhibiting thyroid peroxidase enzyme activity. Besides efficacy of PTU for the purpose, but there are still unwanted effects to push efforts for further research . Within this work, almost all available derivatives of PTU in the web-based databanks such as ChemSpider and DrugBank have been screened in both of structural descriptors and enzyme inhibition aspects to see what happens to the structure for better enzyme inhibition. The known 3D structure of lactoperoxidase from PDB has been employed for the enzyme representation . Quantum computations by Gaussian package and molecular docking by Autodock package have been performed to achieve the purpose of this work . The project is now in the finalizing step : : #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd #computer_aided_drug_design #qsar #docking #autodock #gaussian #medicinal_chemistry #pharmacy #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science

: : About this book : The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR) . Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements . Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool . This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR : : #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd #computer_aided_drug_design #qsar #docking #autodock #gaussian #medicinal_chemistry #pharmacy #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science

: : About this book : Computational methods are transforming the work of chemical and pharmaceutical laboratories . Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances . Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods . All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches . Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools : : #in_silico_drug_design_group #in_silico_drug_design #in_silico #drug_design #drug_discovery #cadd #computer_aided_drug_design #qsar #docking #autodock #gaussian #medicinal_chemistry #pharmacy #drug #bioinformatics #isi #paper #workshop #webinar #computational_chemistry #dr_mirzaei #at_the_edge_of_science