Harnessing systematic protein–ligand interaction fingerprints for drug discovery
Highlights•Review of function-site interaction fingerprints for drug discovery.•Study of the
polypharmacology of kinase inhibitors.•Kinase allosteric and covalent inhibitors.Determining …
polypharmacology of kinase inhibitors.•Kinase allosteric and covalent inhibitors.Determining …
[HTML][HTML] Protein representations: Encoding biological information for machine learning in biocatalysis
D Harding-Larsen, J Funk, NG Madsen… - Biotechnology …, 2024 - Elsevier
Enzymes offer a more environmentally friendly and low-impact solution to conventional
chemistry, but they often require additional engineering for their application in industrial …
chemistry, but they often require additional engineering for their application in industrial …
Development of a protein–ligand extended connectivity (PLEC) fingerprint and its application for binding affinity predictions
M Wójcikowski, M Kukiełka… - …, 2019 - academic.oup.com
Abstract Motivation Fingerprints (FPs) are the most common small molecule representation
in cheminformatics. There are a wide variety of FPs, and the Extended Connectivity …
in cheminformatics. There are a wide variety of FPs, and the Extended Connectivity …
Emulating docking results using a deep neural network: a new perspective for virtual screening
S Jastrzebski, M Szymczak, A Pocha… - Journal of Chemical …, 2020 - ACS Publications
Docking is one of the most important steps in virtual screening pipelines, and it is an
established method for examining potential interactions between ligands and receptors …
established method for examining potential interactions between ligands and receptors …
Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design
Structural fingerprints and pharmacophore modeling are methodologies that have been
used for at least 2 decades in various fields of cheminformatics, from similarity searching to …
used for at least 2 decades in various fields of cheminformatics, from similarity searching to …
Recent advances on CDK inhibitors: An insight by means of in silico methods
M Tutone, AM Almerico - European Journal of Medicinal Chemistry, 2017 - Elsevier
The cyclin dependent kinases (CDKs) are a small family of serine/threonine protein kinases
that can act as a potential therapeutic target in several proliferative diseases, including …
that can act as a potential therapeutic target in several proliferative diseases, including …
Delineation of polypharmacology across the human structural kinome using a functional site interaction fingerprint approach
Targeted polypharmacology of kinases has emerged as a promising strategy to design
efficient and safe therapeutics. Here, we perform a systematic study of kinase–ligand …
efficient and safe therapeutics. Here, we perform a systematic study of kinase–ligand …
Prediction of sensitivity to gefitinib/erlotinib for EGFR mutations in NSCLC based on structural interaction fingerprints and multilinear principal component analysis
Background Non-small cell lung cancer (NSCLC) with activating EGFR mutations, especially
exon 19 deletions and the L858R point mutation, is particularly responsive to gefitinib and …
exon 19 deletions and the L858R point mutation, is particularly responsive to gefitinib and …
Computational representations of protein–ligand interfaces for structure-based virtual screening
T Qin, Z Zhu, XS Wang, J Xia, S Wu - Expert Opinion on Drug …, 2021 - Taylor & Francis
Introduction: Structure-based virtual screening (SBVS) is an essential strategy for hit
identification. SBVS primarily uses molecular docking, which exploits the protein–ligand …
identification. SBVS primarily uses molecular docking, which exploits the protein–ligand …
Aminopyrimidine derivatives as protein kinases inhibitors. Molecular design, synthesis, and biologic activity
EV Koroleva, ZI Ignatovich, YV Sinyutich… - Russian Journal of …, 2016 - Springer
The review compiles the strategies and methods of development of aminopyrimidine
derivatives as targeted antitumor pharmaceuticals. The advances in organic and …
derivatives as targeted antitumor pharmaceuticals. The advances in organic and …