ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules
نویسندگان
چکیده
منابع مشابه
Modeling of Flexible Drug - like Molecules : Qsar of Gbr
MODELING OF FLEXIBLE DRUG-LIKE MOLECULES: QSAR OF GBR 12909 ANALOG DAT/SERT SELECTIVITY by Kathleen Mary Gilbert The dopamine reuptake inhibitor GBR 12909 and related dialkyl piperazine and piperidine analogs have been studied as agonist substitution therapies acting on the dopamine transporter (DAT) to treat cocaine addiction. Undesirable binding to the serotonin transporter (SERT) can vary gr...
متن کاملPharmacophore Detection by Multiple Flexible Alignment of Drug-Like Molecules
A major goal in rational drug design is to develop new compounds with high affinity of binding toward a target receptor. Pharmacophore, which is the spatial configuration of essential features that enables a molecule to interact with a specific target receptor, is a very useful model for fulfilling this goal. We present a new highly efficient method, named PharmaGist, for detecting pharmacophor...
متن کاملMultiple Semi-flexible 3D Superposition of Drug-sized Molecules Multiple Semi-flexible 3D Superposition of Drug-sized Molecules
In this paper we describe a new algorithm for multiple semi-flexible superpositioning of drug-sized molecules. The algorithm identifies structural similarities of two or more molecules. When comparing a set of molecules on the basis of their three-dimensional structures, one is faced with two main problems. (1) Molecular structures are not fixed but flexible, i.e., a molecule adopts different f...
متن کاملThe fourth age of quantum chemistry: molecules in motion.
Developments during the last two decades in nuclear motion theory made it possible to obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of polyatomic systems as "exact" as the potential energy surface (PES) is. Nuclear motion theory thus reached a level whereby this branch of quantum chemistry started to catch up with the well developed and widely applied...
متن کاملQuantum chemistry structures and properties of 134 kilo molecules
Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF. These molecules correspo...
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: Journal of Computer-Aided Molecular Design
سال: 2020
ISSN: 0920-654X,1573-4951
DOI: 10.1007/s10822-020-00337-7