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

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United States of America

Application Number 17409433

Application Date 23.08.2021

Publication Number 20220059194

Publication Date 24.02.2022

Publication Kind A1

IPC

CPC

Applicants FluoroMe, Inc.,

Inventors Dimitrios VLACHAKIS
Charles NEBLETT
Maria KASTI

Priority Data 20200100511 24.08.2020 GR
20200100512 24.08.2020 GR

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.

G	PHYSICS
16	INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
C	COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20	Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
40	Searching chemical structures or physicochemical data

A	HUMAN NECESSITIES
61	MEDICAL OR VETERINARY SCIENCE; HYGIENE
K	PREPARATIONS FOR MEDICAL, DENTAL, OR TOILET PURPOSES
45	Medicinal preparations containing active ingredients not provided for in groups A61K31/-A61K41/132
06	Mixtures of active ingredients without chemical characterisation, e.g. antiphlogistics and cardiaca

G	PHYSICS
16	INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
C	COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20	Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
40	Searching chemical structures or physicochemical data

A	HUMAN NECESSITIES
61	MEDICAL OR VETERINARY SCIENCE; HYGIENE
K	PREPARATIONS FOR MEDICAL, DENTAL, OR TOILET PURPOSES
45	Medicinal preparations containing active ingredients not provided for in groups A61K31/-A61K41/132
06	Mixtures of active ingredients without chemical characterisation, e.g. antiphlogistics and cardiaca

G	PHYSICS
16	INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
C	COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20	Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
50	Molecular design, e.g. of drugs

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