Results 51 to 60 of about 21,282 (192)

Scaffold‐Based Libraries Versus Make‐on‐Demand Space: A Comparative Assessment of Chemical Content

ChemMedChem, EarlyView.
Chemical libraries are key for drug discovery. Ultralarge libraries, generated through systematic combination of building blocks and reactions, explore vast chemical space, while medicinal chemists design focused analogs via scaffold decoration. Comparing these approaches using consistent descriptors and evaluation criteria shows limited strict overlap,
Léonard Bui, Teodora Djikic‐Stojsic, Guillaume Bret, Frédéric Bihel, Esther Kellenberger   +4 more
wiley   +1 more source

Characterizing RNA-binding ligands on structures, chemical information, binding affinity and drug-likeness

RNA Biology, 2023
Recent studies suggest RNAs act as promising drug targets. However, limited development has been achieved in detecting RNA–ligand interactions.
Cong Fan, Xin Wang, Tianze Ling, Yuedong Yang, Huiying Zhao   +4 more
doaj   +1 more source

Studying the Parkinson’s disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study [PDF]

, 2022
Begoña Talavera Andújar, Dagny Aurich, Velma T. E. Aho, Randolph R. Singh, Tiejun Cheng, Leonid Zaslavsky, Evan Bolton, Brit Mollenhauer, Paul Wilmes, Emma Schymanski   +9 more
openalex   +1 more source

Artificial intelligence in preclinical epilepsy research: Current state, potential, and challenges

Epilepsia Open, EarlyView.
Abstract Preclinical translational epilepsy research uses animal models to better understand the mechanisms underlying epilepsy and its comorbidities, as well as to analyze and develop potential treatments that may mitigate this neurological disorder and its associated conditions. Artificial intelligence (AI) has emerged as a transformative tool across
Jesús Servando Medel‐Matus, Cesar Santana‐Gomez, Ruby G. Escalante, Dominique Duncan, Pedro F. Viana, Giulia Sofia Cereda, Naoto Kuroda, Aristea S. Galanopoulou   +7 more
wiley   +1 more source

Prompt engineering of GPT-4 for chemical research: what can/cannot be done?

Science and Technology of Advanced Materials: Methods, 2023
This paper evaluates the capabilities and limitations of the Generative Pre-trained Transformer 4 (GPT-4) in chemical research. Although GPT-4 exhibits remarkable proficiencies, it is evident that the quality of input data significantly affects its ...
Kan Hatakeyama-Sato, Naoki Yamane, Yasuhiko Igarashi, Yuta Nabae, Teruaki Hayakawa   +4 more
doaj   +1 more source

Identification of Branched and Linear Forms of PFOA and Potential Precursors: A User-Friendly SMILES Structure-based Approach

Frontiers in Environmental Science, 2022
Perfluorooctanoic acid (PFOA) and related compounds are per- and polyfluorinated alkyl substances (PFASs) of concern from toxicological, environmental, and regulatory perspectives.
Ann M. Richard, Hannah Hidle, Grace Patlewicz, Antony J. Williams   +3 more
doaj   +1 more source

Pseudo‐Natural Products Inspired by Aspidospermidine‐, Strychnos‐, and Koumine Monoterpene Indole Alkaloids Reveal Pyrimidine Biosynthesis Inhibitors

Helvetica Chimica Acta, EarlyView.
Chemical evolution of alkaloids inspired the synthesis of a monoterpene alkaloid‐inspired pseudo‐natural product compound collection and revealed a novel de novo pyrimidine biosynthesis inhibitor chemotype. ABSTRACT In pseudo‐natural product (PNP) design, natural product fragments are combined in arrangements not found in nature to afford novel ...
Animesh Biswas, Luca C. Greiner, Jana Bonowski, Axel Pahl, Sonja Sievers, Annika Schmidt, Carsten Strohmann, Slava Ziegler, Michael Grigalunas, Herbert Waldmann   +9 more
wiley   +1 more source

Rational, computer-aided design of multi-target ligands : poster presentation from 6th German Conference on Chemoinformatics, GCC 2010, Goslar, Germany. 7-9 November 2010 [PDF]

, 2011
Over the past two decades the “one drug – one target – one disease” concept became the prevalent paradigm in drug discovery. The main idea of this approach is the identification of a single protein target whose inhibition leads to a successful treatment ...
Achenbach, Janosch, Proschak, Ewgenij
core  

Artificial intelligence‐driven anticancer peptide discovery

iMetaOmics, EarlyView.
This review systematically summarized 68 artificial intelligence (AI) models for anticancer peptide (ACP) screening and presented a comprehensive AI‐based framework. The framework consists of six components: data collection and organization, feature extraction, model construction, interpretability analysis, experimental validation, and integration with
Junrui Wu, Shuaiqi Ji, Kashif Iqbal Sahibzada, Mengxue Lou, Feiyu An, Wenqian Li, Jiawei Guo, Taowei Zhang, Xinyi Zhang, Yilin Chou, Henan Zhang, Hao Jin, Teng Ma, Weichi Liu, Begali Alikulov, Natalia Alekseevna Golovneva, Hooi Ling Foo, Issayeva Kuralay, Zhihong Sun, Dongqing Wei, Rina Wu   +20 more
wiley   +1 more source

The Blue Obelisk Community [PDF]

, 2011
Poster presented at the VSMF symposium held at the Unilever Centre on 2011-01-17The Internet has brought together a group of chemists who are driven by wanting to do things better, but are frustrated with the Closed systems that chemists currently have ...
Murray-Rust, Peter, O'Boyle, Noel M
core