Defining and navigating macrocycle chemical space
نویسندگان
چکیده
منابع مشابه
Chemography: the art of navigating in chemical space.
Combinatorial chemistry needs focused molecular diversity applied to the druglike chemical space (drugspace). A drugspace map can be obtained by systematically applying the same conventions when examining the chemical space, in a manner similar to the Mercator convention in geography: Rules are equivalent to dimensions (e.g., longitude and latitude), while structures are equivalent to objects (...
متن کاملNavigating the chemical space of dipeptidyl peptidase-4 inhibitors
This study represents the first large-scale study on the chemical space of inhibitors of dipeptidyl peptidase-4 (DPP4), which is a potential therapeutic protein target for the treatment of diabetes mellitus. Herein, a large set of 2,937 compounds evaluated for their ability to inhibit DPP4 was compiled from the literature. Molecular descriptors were generated from the geometrically optimized lo...
متن کاملNavigating negative quantificational space*
This paper reports the findings from an interconnected set of experiments designed to assess children’s knowledge of the semantic interactions between negation and quantified NPs. Our main finding is that young children, unlike adults, systematically interpret these elements on the basis of their position in overt syntax. We argue that this observation can be derived from an interplay between f...
متن کاملNavigating Information Space
The issue of how users can navigate their way through large information spaces is one that is crucial to the ever expanding and interlinking of computer systems. There are many ways of dealing with the issue of navigation one of which is to provide different dialogue styles to suit individual capabilities. The performance of users was compared on a menu style interface to a database system, whi...
متن کاملDefining the Product Chemical Space of Monoterpenoid Synthases
Terpenoid synthases create diverse carbon skeletons by catalyzing complex carbocation rearrangements, making them particularly challenging for enzyme function prediction. To begin to address this challenge, we have developed a computational approach for the systematic enumeration of terpenoid carbocations. Application of this approach allows us to systematically define a nearly complete chemica...
متن کاملذخیره 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: Chemical Science
سال: 2021
ISSN: 2041-6520,2041-6539
DOI: 10.1039/d0sc05788f