Identifizierung von Kandidatenbiorezeptoren unter Verwendung Kombinierter Simulationen der Molekularen Dynamik (md) und auf Künstlichem Neuronalem Netzwerk Basierendem Screening

Details

Veröffentlichungs-Nr.

EP4625418

Aktenzeichen

EP25165671

Anmeldetag

24. März 2025

Veröffentlichung

1. Oktober 2025

Rechtsraum

EP

IPC

G16B15/30G16B40/20G16C20/50

Abstract

This disclosure relates generally to a method and system for identifying candidate bioreceptors suitable for designing biosensors to identify an analyte of interest. State-of-art methods mainly focus on interaction of the bioreactor and the analyte. However, interaction of the bioreceptor with a substrate before binding to the analyte as well as a biofluid surrounding the bioreceptor and the analyte greatly influences such interactions. The present method utilizes combined approach of molecular dynamics (MD) and artificial neural network (ANN) based screening to systematically identify candidate bioreceptor with favorable energy profile and feasible interactions with the analyte of interest. The method involves computing RMSD plots to study individual interactions among a bioreceptor-substrate, a bioreceptor-analyte and an analyte-bioreceptor-substate complex. Further, potential of mean force (PMF) is computed for the analyte-bioreceptor-substate complex. The RMSD plots and PMF features are fed to an ANN model that predicts the suitable candidate bioreceptors through feature engineering.

Anmelder

Firma

Tata Consultancy Services Limited

Land

🇮🇳 Indien

Fachgebiete