#computer_aided_drug_design

30 posts tagged with #computer_aided_drug_design

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(@in_silico_drug_design)

20 Days 12 Hours Ago

| | Invited Speaking: In Silico Science and Engineering Insights | 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 |

(@in_silico_drug_design)

27 Days 12 Hours Ago

| | 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 |

(@in_silico_drug_design)

28 Days 23 Hours Ago

| | 🌸Congratulations to Mehdi SOLEIMANI; Member of In Silico Drug Design Group, for obtaining Doctor of Pharmacy degree by defending his thesis on “Structural Chemistry of Propylthiouracil (PTU) Derivatives for Inhibition of Lactoperoxidase Enzyme” | He is now Dr. Mehdi SOLEIMANI 💊 | @mehdi_soleymaniii71 | join us with @in_silico_drug_design group 😊👋 | #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

(@in_silico_drug_design)

2018-10-02 08:43:14

| , Computer-Aided Drug Design (CADD) is a specialized discipline that uses computational methods to simulate drug-receptor interactions. , CADD methods are heavily dependent on bioinformatics tools, applications and databases. , As such, there is considerable overlap in CADD research and bioinformatics. , Bioinformatics can be thought of as a central hub that unites several disciplines and methodologies. , On the support side of the hub, Information Technology, Information Management, software applications, databases and computational resources all provide the infrastructure for bioinformatics. , On the scientific side of the hub, bioinformatic methods are used extensively in molecular biology, genomics, proteomics, other emerging areas (i.e. metabolomics, transcriptomics) and in CADD research. , There are several key areas where bioinformatics supports CADD research. , ‘ #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_drug_design)

2018-09-21 11:53:22

: , 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_drug_design)

2018-09-10 03:04:45

, ‘ 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

(@in_silico_drug_design)

2018-08-30 13:49:22

, ‘ Drug-likeness is a qualitative concept used in drug design for how "druglike" a substance is with respect to factors like bioavailability ‘ It is estimated from the molecular structure before the substance is even synthesized and tested ‘ Drug-likeness properties could be very well generated by in-silico drug design methodologies , ‘ #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_drug_design)

2018-08-30 03:11:28

, ‘ ‼️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_drug_design)

2018-08-14 01:13:48

: % Book Description . This book helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes . Following an introduction, the book is divided into three parts: . Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals . Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques . Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches . Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available : : #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_drug_design)

2018-08-11 04:02:27

: % 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

(@in_silico_drug_design)

2018-08-08 04:30:07

_ : 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

(@in_silico_drug_design)

2018-06-18 13:47:17

: : 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

(@in_silico_drug_design)

2018-06-18 06:22:50

: : 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

(@in_silico_drug_design)

2018-06-17 01:11:48

: : 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

(@in_silico_drug_design)

2018-06-16 22:25:01

: : 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

(@in_silico_drug_design)

2018-06-16 11:59:41

: : 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

(@iphsrc)

2017-11-04 11:00:54

🔻🔻🔻🔻 🌟کارگاه طراحی دارو به کمک کامپیوتر🌟 . این کارگاه با همکاری کمیته پژوهش‌های دانشجویان🎓 و مرکز تحقیقات بیوانفورماتیک در تاریخ ۱۱ آبان ماه📅 در سایت دانشکده و به مدت ۸ ساعت🕛 برگزار گردید. . در ابتدای این کارگاه دکتر الهام جعفری عضو هیئت علمی گروه شیمی ‌دارویی اصول طراحی دارو را مطرح نمودند. در ادامه دکتر محمدرضا مفید در مورد رسپتور و پس از ایشان خانم دکتر سارا موسوی مطالبی را در خصوص چالش‌های طراحی دارو ارائه کردند. در ادامه نرم افزارهای طراحی دارو با تدریس دکتر محمود میرزایی به شرکت‌کنندگان معرفی شد. #iphsrc #workshop #computer_aided_drug_design #pharmacy #isfahan #public_relations #student_research_committee #isfahan_pharmacy_students_research_committee

(@iphsrc)

2017-10-26 07:52:29

📣📣📣📣📣 کمیته پژوهش‌های دانشجویان داروسازی اصفهان با همکاری مرکز تحقیقات بیوانفورماتیک برگزار می‌کند: . 🔶ڪارگاه طراحے دارو به ڪمڪ ڪامپیوتر🖥💊 . آشنایی با: ✔اصول طراحی دارو ✔رسپتور ✔چالش‌های طراحی دارو ✔نرم‌افزارهای طراحی دارو ✔نرم‌افزار اتوداک ✔️پروژه آزمایشی طراحی دارو . . 👨‍🏫👩‍🏫 با حضور مدرسین باتجربه: دکتر الهام‌جعفری دکتر محمدرضا مفید دکتر سارا موسوی دکتر محمود میرزایی . . همراه با ➕ 🔻پکیج کارگاه به همراه لوح فشرده نرم افزار اتوداک 🔺پذیرایی (میان وعده و ناهار) . . 📅 زمان👇 پنجشنبه ۱۱ آبان ماه ساعت ۸ الی ۱۶ 🏫 مکان👇 سایت دانشکده داروسازی و علوم دارویی . . 💰هزینه👈 ۳۰۰۰۰ تومان . . 📌در پایان به شرکت‌کنندگان گواهی معتبر مورد پذیرش وزارت بهداشت📄 اعطا می‌گردد. . . 🚩در کانال زیر اطلاعات بیشتر پیرامون این کارگاه در اختیار شما قرار خواهد گرفت👈 @CADDMUI #iphsrc #computer_aided_drug_design #workshop #isfahan #pharmacy #public_relations #student_research_committee #isfahan_pharmacy_students_research_committee