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   Articles with "molecule drug" as a keyword



Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery

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recommendations! Published in 2025 at "Journal of chemical information and modeling"

DOI: 10.1021/acs.jcim.5c01609

Abstract: Machine Learning (ML) methods that relate molecular structure to properties are frequently proposed as in silico surrogates for expensive or time-consuming experiments. In small molecule drug discovery, such methods inform high-stakes decisions like compound synthesis… read more here.

Keywords: method comparison; molecule drug; small molecule; drug discovery ... See more keywords

Enhancing the Safety and Efficacy of PSMA-Based Small-Molecule Drug Conjugates by Linker Stabilization and Conjugation to Transthyretin Binding Ligand.

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recommendations! Published in 2022 at "Journal of medicinal chemistry"

DOI: 10.1021/acs.jmedchem.2c01423

Abstract: This work describes the enhancement of a novel antitumor therapeutic platform that combines advantages from small-molecule drug conjugates (SMDCs) and antibody drug conjugates (ADCs). Valine-citrulline (VCit) dipeptide linkers are commonly used cathepsin B cleavable linkers… read more here.

Keywords: small molecule; drug conjugates; ligand; efficacy ... See more keywords

Small Molecule-Drug Conjugates Emerge as a New Promising Approach for Cancer Treatment.

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recommendations! Published in 2024 at "Molecular pharmaceutics"

DOI: 10.1021/acs.molpharmaceut.3c01049

Abstract: Antibody drug conjugates (ADCs) have emerged as a new promising class of anti- cancer agents. However, limitations such as higher costs and unavoidable immunogenicity due to their relatively large structures cannot be ignored. Therefore, the… read more here.

Keywords: cancer; new promising; molecule drug; small molecule ... See more keywords

Impact of target interactions on small-molecule drug disposition: an overlooked area

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recommendations! Published in 2018 at "Nature Reviews Drug Discovery"

DOI: 10.1038/nrd.2018.26

Abstract: The selection of an appropriate drug target, as well as a solid understanding of drug pharmacokinetics and pharmacodynamics, are crucial for successful drug discovery1. Although it is generally accepted that the free (unbound) concentration of… read more here.

Keywords: drug binding; molecule drug; small molecule; target ... See more keywords
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First small-molecule drug targeting RNA gains momentum

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recommendations! Published in 2021 at "Nature Biotechnology"

DOI: 10.1038/s41587-020-00788-1

Abstract: The new drug not only is a boon for patients with spinal muscular atrophy, but also may spearhead the development of further chemical RNA modulators for a broad range of conditions. read more here.

Keywords: molecule drug; small molecule; rna; drug ... See more keywords

A small molecule drug conjugate (SMDC) of DUPA and a duocarmycin built on the solid phase.

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recommendations! Published in 2019 at "MedChemComm"

DOI: 10.1039/c9md00279k

Abstract: In a proof-of-concept study, solid phase synthesis allowed the rapid generation of a small molecule drug conjugate in which the glutamate carboxypeptidase II (GCPII) targeting small molecule DUPA was conjugated to the alkylating subunit of… read more here.

Keywords: drug conjugate; molecule drug; small molecule; solid phase ... See more keywords

Abstract 1987: Delivery of potent cytotoxic camptothecin derivatives to tumors by OncoFAP-based small molecule-drug conjugates

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recommendations! Published in 2023 at "Cancer Research"

DOI: 10.1158/1538-7445.am2023-1987

Abstract: Small Molecule-Drug Conjugates (SMDCs) are anti-cancer pro-drugs composed by a tumor-targeting small organic ligand, a linker structure and a potent cytotoxic payload. OncoFAP is an ultra-high affinity ligand of Fibroblast Activation Protein (FAP), a stromal… read more here.

Keywords: small molecule; drug conjugates; potent; molecule drug ... See more keywords

Signaling Pathway and Small-Molecule Drug Discovery of FGFR: A Comprehensive Review

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recommendations! Published in 2022 at "Frontiers in Chemistry"

DOI: 10.3389/fchem.2022.860985

Abstract: Targeted therapy is a groundbreaking innovation for cancer treatment. Among the receptor tyrosine kinases, the fibroblast growth factor receptors (FGFRs) garnered substantial attention as promising therapeutic targets due to their fundamental biological functions and frequently… read more here.

Keywords: small molecule; fgfr; signaling pathway; review ... See more keywords

Construction of immunotherapy-related prognostic gene signature and small molecule drug prediction for cutaneous melanoma

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recommendations! Published in 2022 at "Frontiers in Oncology"

DOI: 10.3389/fonc.2022.939385

Abstract: Background Cutaneous melanoma (CM), a kind of skin cancer with a high rate of advanced mortality, exhibits a wide variety of driver and transmitter gene alterations in the immunological tumor microenvironment (TME) associated with tumor… read more here.

Keywords: small molecule; immunotherapy; molecule drug; cutaneous melanoma ... See more keywords

Neutrophil elastase as a versatile cleavage enzyme for activation of αvβ3 integrin-targeted small molecule drug conjugates with different payload classes in the tumor microenvironment

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recommendations! Published in 2024 at "Frontiers in Pharmacology"

DOI: 10.3389/fphar.2024.1358393

Abstract: Introduction: The development of bioconjugates for the targeted delivery of anticancer agents is gaining momentum after recent success of antibody drug conjugates (ADCs) in the clinic. Smaller format conjugates may have several advantages including better… read more here.

Keywords: molecule drug; small molecule; payload; drug conjugates ... See more keywords

Artificial Intelligence in Small-Molecule Drug Discovery: A Critical Review of Methods, Applications, and Real-World Outcomes

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recommendations! Published in 2025 at "Pharmaceuticals"

DOI: 10.3390/ph18091271

Abstract: Artificial intelligence (AI) is emerging as a valuable complementary tool in small-molecule drug discovery, augmenting traditional methodologies rather than replacing them. This review examines the evolution of AI from early rule-based systems to advanced deep… read more here.

Keywords: artificial intelligence; drug discovery; drug; molecule drug ... See more keywords