نتایج جستجو برای: autodock vina
تعداد نتایج: 914 فیلتر نتایج به سال:
سیر با نام علمی allium sativa گیاهی از راسته مارچوبه ای ها (asparagales) است .ترکیبات عمده حاوی سولفور در سیر سالم، سولفوکسیدهای ?-گلوتامیل-s-آلیل-l-سیستئین و s-آلیل-l-سیستئین است که از طریق واکنش های آنزیمی در هنگام برش یا خرد شدن سیر به تیوسولفینات ها تبدیل می شوند. تحقیقات علمی اخیر نشان داده اند که ترکیبات موجود درallium خطر ابتلا به بیماری های قلبی-عروقی و دیابت را کاسته و همچنین در تحریک ...
Identification of chemical compounds with specific biological activities is an important step in both chemical biology and drug discovery. When the structure of the intended target is available, one approach is to use molecular docking programs to assess the chemical complementarity of small molecules with the target; such calculations provide a qualitative measure of affinity that can be used ...
Rauwolfia serpentina also known as Sarpagandha is an integral part of Ayurvedic medical system for over centuries for the treatment of various ailments. The leaves and roots of Rauwolfia serpentina contain alkaloids which are secondary metabolites. Major alkaloids identified are Reserpine, Rauwolfine, Serpentine, Sarpagine, Ajmaline, Yohimbine and Ajmalicine. Insulin binds to insulin receptors ...
Automated docking of drug-like molecules into receptors is an essential tool in structure-based drug design. While modeling receptor flexibility is important for correctly predicting ligand binding, it still remains challenging. This work focuses on an approach in which receptor flexibility is modeled by explicitly specifying a set of receptor side-chains a-priori. The challenges of this approa...
Docking of small molecule compounds into the binding site of a receptor and estimating the binding affinity of the complex is an important part of the structure-based drug design process. For a thorough understanding of the structural principles that determine the strength of a protein/ligand complex both, an accurate and fast docking protocol and the ability to visualize binding geometries and...
Chronic Chagas Disease is a malady affecting a highly vulnerable population, with currently no promising cure. This study looked at natural products from the Taiwan Pharmaceutical Databank, and utilized an in-silico approach to discover potential new drug compounds. Two structures from the PDB were identified for docking, namely 1S0J and 1MS8. The crystal structures were of Trans-sialidase, a s...
توسعه و ایجاد یک مدل پیشگویانه برپایه ساختار با استفاده از روش رگرسیون خطی چندگانه براساس اجماع چندین روش داکینگ متفاوت (autodock vina, gold, flexx, surflex and glide) و توصیف کننده های حاصل از نتایج آن ها مورد مطالعه قرار گرفت. رابطه کمی ساختار-فعالیت میان فعالیت بازدارندگی 26 بازدارنده tmk استافیلوکوکوس اورئوس با توصیف کننده های داکینگ ایجاد گشت. برای اطمینان از توانایی پیشگویی مدل، مدل qsar ...
Ca(2+)-ions have a range of affinities to different proteins, depending on the various functions of these proteins. This makes the determination of Ca(2+)-protein affinities an interesting subject for functional studies. We have investigated the performance of two methods - Fold-X and AutoDock vina - in the prediction of Ca(2+)-protein affinities. Both methods, although based on different energ...
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