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1. US20220059194 - 3D PHARMACOPHORE MODEL FOR THE RAPID COMPUTATIONAL SCREENING OF SARS-COV-2 MODULATORS AND COMPOSITIONS AND METHODS THEREOF

Office
United States of America
Application Number 17409433
Application Date 23.08.2021
Publication Number 20220059194
Publication Date 24.02.2022
Publication Kind A1
IPC
G16C 20/40
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
40Searching chemical structures or physicochemical data
A61K 45/06
AHUMAN NECESSITIES
61MEDICAL OR VETERINARY SCIENCE; HYGIENE
KPREPARATIONS FOR MEDICAL, DENTAL, OR TOILET PURPOSES
45Medicinal preparations containing active ingredients not provided for in groups A61K31/-A61K41/132
06Mixtures of active ingredients without chemical characterisation, e.g. antiphlogistics and cardiaca
CPC
G16C 20/50
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
50Molecular design, e.g. of drugs
G16C 20/40
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
40Searching chemical structures or physicochemical data
A61K 45/06
AHUMAN NECESSITIES
61MEDICAL OR VETERINARY SCIENCE; HYGIENE
KPREPARATIONS FOR MEDICAL, DENTAL, OR TOILET PURPOSES
45Medicinal preparations containing active ingredients not provided for in groups A61K31/00 - A61K41/00
06Mixtures of active ingredients without chemical characterisation, e.g. antiphlogistics and cardiaca
Applicants FluoroMe, Inc.,
Inventors Dimitrios VLACHAKIS
Charles NEBLETT
Maria KASTI
Title
(EN) 3D PHARMACOPHORE MODEL FOR THE RAPID COMPUTATIONAL SCREENING OF SARS-COV-2 MODULATORS AND COMPOSITIONS AND METHODS THEREOF
Abstract
(EN)

The invention encompasses compositions and compounds for inhibiting CoV2 Spike GP and human ACE2 proteins and a 3D pharmacophore model described herein provides the means for rapid, high-throughput virtual screening of potential anti-CoV2 modulators thus facilitating, optimizing and speeding up the search for the discovery of a potent anti-COVID-19 agent and methods of treatment and prevention thereof.