A general approach for retrosynthetic molecular core analysis
نویسندگان
چکیده
منابع مشابه
a new approach to credibility premium for zero-inflated poisson models for panel data
هدف اصلی از این تحقیق به دست آوردن و مقایسه حق بیمه باورمندی در مدل های شمارشی گزارش نشده برای داده های طولی می باشد. در این تحقیق حق بیمه های پبش گویی بر اساس توابع ضرر مربع خطا و نمایی محاسبه شده و با هم مقایسه می شود. تمایل به گرفتن پاداش و جایزه یکی از دلایل مهم برای گزارش ندادن تصادفات می باشد و افراد برای استفاده از تخفیف اغلب از گزارش تصادفات با هزینه پائین خودداری می کنند، در این تحقیق ...
15 صفحه اولRoute Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation
Route Designer, version 1.0, is a new retrosynthetic analysis package that generates complete synthetic routes for target molecules starting from readily available starting materials. Rules describing retrosynthetic transformations are automatically generated from reaction databases, which ensure that the rules can be easily updated to reflect the latest reaction literature. These rules are use...
متن کاملA computational molecular approach on chitosan vehicle for metformin
Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular ...
متن کاملA Novel Approach to Retrosynthetic Analysis Utilizing Knowledge Bases Derived from Reaction Databases
Novel approach to empirical retrosynthetic analysis of computerassisted synthesis design is proposed using the KOSP (Knowledge baseOriented system for Synthesis Planning) system. KOSP has four functions: (1) strategic site pattern perception, (2) precursor skeleton generation, (3) retrosynthetic scheme evaluation, and (4) retrosynthetic analysis termination. This system is based on knowledge ba...
متن کاملa benchmarking approach to optimal asset allocation for insurers and pension funds
uncertainty in the financial market will be driven by underlying brownian motions, while the assets are assumed to be general stochastic processes adapted to the filtration of the brownian motions. the goal of this study is to calculate the accumulated wealth in order to optimize the expected terminal value using a suitable utility function. this thesis introduced the lim-wong’s benchmark fun...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2019
ISSN: 1758-2946
DOI: 10.1186/s13321-019-0380-5