Deep generative model for drug design from protein target sequence. [PDF]
J Cheminform, 2023 Drug discovery for a protein target is a laborious and costly process. Deep learning (DL) methods have been applied to drug discovery and successfully generated novel molecular structures, and they can substantially reduce development time and costs ...
Chen Y +8 more
europepmc +2 more sources
AlphaDrug: protein target specific de novo molecular generation. [PDF]
PNAS Nexus, 2022 Traditional drug discovery is very laborious, expensive, and time-consuming, due to the huge combinatorial complexity of the discrete molecular search space.
Qian H, Lin C, Zhao D, Tu S, Xu L.
europepmc +2 more sources
An update of label-free protein target identification methods for natural active products. [PDF]
Theranostics, 2022 Natural active products (NAPs) are derived from chemical substances found in nature that have biological activity and medicinal potential. Screening and revealing the protein targets of NAPs is an indispensable link in the pharmacological and ...
Cui Z, Li C, Chen P, Yang H.
europepmc +2 more sources
Comparative Analysis of Mass-Spectrometry-Based Proteomic Methods for Protein Target Discovery Using a One-Pot Approach. [PDF]
J Am Soc Mass Spectrom, 2020 Recently, several mass-spectrometry- and protein-denaturation-based proteomic methods have been developed to facilitate protein target discovery efforts in drug mode-of-action studies.
Cabrera A +5 more
europepmc +2 more sources
Ligands binding diffusively to protein target act as inhibitors of protein-protein interactions. [PDF]
PLoS Computational BiologyNuclear localization signal (NLS) sequence from capsid protein of Venezuelan equine encephalitis virus (VEEV) binds to importin-α transport protein and clogs nuclear import. Prevention of viral NLS binding to importin-α may represent a viable therapeutic
William Jeffries +12 more
doaj +2 more sources
Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target. [PDF]
Sci Rep, 2017 Considerable efforts have been made to develop technologies for selection of peptidic molecules that act as substrates or binders to a protein of interest.
Lyamichev VI +6 more
europepmc +2 more sources
AI-first structural identification of pathogenic protein target interfaces. [PDF]
PLoS Computational BiologyThe risk of pandemics is increasing as global population growth and interconnectedness accelerate. Understanding the structural basis of protein-protein interactions between pathogens and hosts is critical for elucidating pathogenic mechanisms and ...
Mihkel Saluri +2 more
doaj +2 more sources
Multiplexed in-gel microfluidic immunoassays: characterizing protein target loss during reprobing of benzophenone-modified hydrogels. [PDF]
Sci Rep, 2019 From whole tissues to single-cell lysate, heterogeneous immunoassays are widely utilized for analysis of protein targets in complex biospecimens. Recently, benzophenone-functionalized hydrogel scaffolds have been used to immobilize target protein for ...
Gopal A, Herr AE.
europepmc +4 more sources
Inferring RNA-binding protein target preferences using adversarial domain adaptation. [PDF]
PLoS Computational Biology, 2022 Precise identification of target sites of RNA-binding proteins (RBP) is important to understand their biochemical and cellular functions. A large amount of experimental data is generated by in vivo and in vitro approaches.
Ying Liu +3 more
doaj +2 more sources
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction [PDF]
International Conference on Learning Representations, 2023 Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free models as the ...
Jiaqi Guan +5 more
semanticscholar +1 more source