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Higher education in chemoinformatics: achievements and challenges [PDF]
Journal of CheminformaticsWhile chemoinformatics is a well-established scientific field, its integration into university curricula is rarely discussed. In this work, we share our experience in developing a chemoinformatics curriculum at the University of Strasbourg and highlight ...
Dragos Horvath +2 more
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Advances in the Applications of Bioinformatics and Chemoinformatics
Pharmaceuticals, 2023 Chemoinformatics involves integrating the principles of physical chemistry with computer-based and information science methodologies, commonly referred to as “in silico techniques”, in order to address a wide range of descriptive and prescriptive ...
Nagwa Ali Sabri, Sabri Nagwa A
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From molecules to data: the emerging impact of chemoinformatics in chemistry [PDF]
Journal of CheminformaticsChemoinformatics is a rapidly advancing field that integrates chemistry, computer science, and data analysis to enhance the study and application of chemical systems.
Anup Basnet Chetry, Keisuke Ohto
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Chemoinformatics: Achievements and Challenges, a Personal View
Molecules, 2016 Chemoinformatics provides computer methods for learning from chemical data and for modeling tasks a chemist is facing. The field has evolved in the past 50 years and has substantially shaped how chemical research is performed by providing access to ...
Johann Gasteiger, Gasteiger Johann
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Special Issue: Chemoinformatics [PDF]
Molecules, 2016 Chemoinformatics techniques were originally developed for the construction and searching of large archives of chemical structures but they were soon applied to problems in drug discovery and are now playing an increasingly important role in many ...
Peter Willett
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Art driven by visual representations of chemical space [PDF]
Journal of Cheminformatics, 2023 Science and art have been connected for centuries. With the development of new computational methods, new scientific disciplines have emerged, such as computational chemistry, and related fields, such as cheminformatics.
Daniela Gaytán-Hernández +5 more
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Entangled fingerprints for quantum-encoded chemoinformatics: quantum circuits for molecular similarity in the noisy era [PDF]
Frontiers in ChemistryQuantum computing holds promise for molecular similarity analysis in chemoinformatics and drug discovery. We propose a quantum circuit to encode the classically pre-computed Tanimoto similarity (T), obtained from extended-connectivity fingerprints (ECFPs)
Sergey Shityakov +2 more
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Milestones in chemoinformatics: global view of the field [PDF]
Journal of CheminformaticsOver the past ~ 25 years, chemoinformatics has evolved as a scientific discipline, with a strong foundation in pharmaceutical research and scientific roots that can be traced back to the late 1950s. It covers a wide methodological spectrum and is perhaps
Jürgen Bajorath
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The Literature of Chemoinformatics: 1978–2018 [PDF]
International Journal of Molecular Sciences, 2020 This article presents a study of the literature of chemoinformatics, updating and building upon an analogous bibliometric investigation that was published in 2008. Data on outputs in the field, and citations to those outputs, were obtained by means of topic searches of the Web of Science Core Collection.
Peter Willett, Willett Peter
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hnRNP A2B1 as a promising therapeutic target for radiomodulatory drug development: evidence from computational and experimental studies [PDF]
Frontiers in PharmacologyRadiation modulation is critical due to the growing risks of radiation exposure in medical, occupational, and environmental settings. This study explored the potential of heterogeneous nuclear ribonucleoproteins (hnRNPs), particularly hnRNP A2B1, as ...
N. S. Lubinets +13 more
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