Fi-score: a novel approach to characterise protein topology and aid in drug discovery studies

Fiscore Package: Effective Protein Structural Data Visualisation and Exploration

“…Fiscore R package was developed to quickly take advantage of protein topology/conformational feature assessment and perform various analyses allowing a seamless integration into relational databases as well as machine learning pipelines (Kanapeckaitė et al, 2021). The package builds on protein structure and topology studies which led to the derivation of the Fi-score equation capturing protein dihedral angle and B-factor influence on amino acid residues (Eq.12) (Kanapeckaitė et al, 2021).…”

“…Fiscore R package was developed to quickly take advantage of protein topology/conformational feature assessment and perform various analyses allowing a seamless integration into relational databases as well as machine learning pipelines (Kanapeckaitė et al, 2021). The package builds on protein structure and topology studies which led to the derivation of the Fi-score equation capturing protein dihedral angle and B-factor influence on amino acid residues (Eq.12) (Kanapeckaitė et al, 2021). The introduced tools can be very beneficial in rational therapeutics development where successful engineering of biologics, such as antibodies, relies on the characterisation of potential binding or contact sites on target proteins (Kanapeckaitė et al, 2021; Du et al, 2020).…”

“…The package builds on protein structure and topology studies which led to the derivation of the Fi-score equation capturing protein dihedral angle and B-factor influence on amino acid residues (Eq.12) (Kanapeckaitė et al, 2021). The introduced tools can be very beneficial in rational therapeutics development where successful engineering of biologics, such as antibodies, relies on the characterisation of potential binding or contact sites on target proteins (Kanapeckaitė et al, 2021; Du et al, 2020). Moreover, translating structural data into scores can help with target classification, target-ligand information storage, screening studies, or integration into analyses based on machine learning (Kanapeckaitė et al, 2021; Du et al, 2020).…”

“…The introduced tools can be very beneficial in rational therapeutics development where successful engineering of biologics, such as antibodies, relies on the characterisation of potential binding or contact sites on target proteins (Kanapeckaitė et al, 2021; Du et al, 2020). Moreover, translating structural data into scores can help with target classification, target-ligand information storage, screening studies, or integration into analyses based on machine learning (Kanapeckaitė et al, 2021; Du et al, 2020). As a result, Fi-score, a first-of-its-kind in silico protein fingerprinting approach, created a premise for the development of a specialised R package to assist with protein studies and new therapeutics development (Kanapeckaitė et al, 2021).…”

“…Moreover, translating structural data into scores can help with target classification, target-ligand information storage, screening studies, or integration into analyses based on machine learning (Kanapeckaitė et al, 2021; Du et al, 2020). As a result, Fi-score, a first-of-its-kind in silico protein fingerprinting approach, created a premise for the development of a specialised R package to assist with protein studies and new therapeutics development (Kanapeckaitė et al, 2021).…”