Search Results - Bioinformatics and chemoinformatics in drug discovery

Unveiling molecular moieties through hierarchical Grad-CAM graph explainability by Contino, Salvatore, Sortino, Paolo, Gulotta, Maria Rita, Perricone, Ugo, Pirrone, Roberto

“…Background Virtual Screening (VS) has become an essential tool in drug discovery, enabling the rapid and cost-effective identification of potential bioactive molecules…”
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M3S-GRPred: a novel ensemble learning approach for the interpretable prediction of glucocorticoid receptor antagonists using a multi-step stacking strategy by Schaduangrat, Nalini, Chuntakaruk, Hathaichanok, Rungrotmongkol, Thanyada, Mookdarsanit, Pakpoom, Shoombuatong, Watshara

“…Accelerating drug discovery for glucocorticoid receptor (GR)-related disorders, including innovative machine learning (ML…”
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Structure-sensitive transformer and multi-view graph contrastive learning enhanced prediction of drug-related microbes by Xuan, Ping, Wang, Rui, Gu, Jing, Cui, Hui, Zhang, Tiangang

“…Background: The human microbiome plays a crucial role in regulating the efficacy and toxicity of drugs as well as in developing the drugs…”
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Drug-target interaction prediction based on graph convolutional autoencoder with dynamic weighting residual GCN by Zeng, Ming, Wang, Min, Xie, Fuqiang, Ji, Zhiwei

“…Background The exploration of drug-target interactions (DTIs) is a critical step in drug discovery and drug repurposing…”
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An evaluation methodology for machine learning-based tandem mass spectra similarity prediction by Strobel, Michael, Gil-de-la-Fuente, Alberto, Zare Shahneh, Mohammad Reza, Abiead, Yasin El, Bushuiev, Roman, Bushuiev, Anton, Pluskal, Tomáš, Wang, Mingxun

“…Background Untargeted tandem mass spectrometry serves as a scalable solution for the organization of small molecules. One of the most prevalent techniques for…”
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PyDPI: freely available python package for chemoinformatics, bioinformatics, and chemogenomics studies by Cao, Dong-Sheng, Liang, Yi-Zeng, Yan, Jun, Tan, Gui-Shan, Xu, Qing-Song, Liu, Shao

“… Herein, we developed a comprehensive python package to emphasize the integration of chemoinformatics and bioinformatics into a molecular informatics platform for drug discovery. PyDPI…”
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In silico drug discovery based on the integration of bioinformatics and chemoinformatics by Okuno, Yasushi

“…With the near completion of the human genome sequencing, bioinformatics and chemoinformatics are expected as promising tools in genome-based drug discovery…”
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Use of chemoinformatics and bioinformatics databases in the processes of computer-aided drug design (review) by Кленіна, О. В., Чабан, Т. І.

“… In this context, freely available chemoinformatics and bioinformatics databases are the highly…”
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Advances in the Applications of Bioinformatics and Chemoinformatics by Raslan, Mohamed A., Raslan, Sara A., Shehata, Eslam M., Mahmoud, Amr S., Sabri, Nagwa A.

“… to as “in silico techniques”, in order to address a wide range of descriptive and prescriptive chemistry issues, including applications to biology, drug discovery, and related molecular areas…”
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Marine Drug Discovery through Computer-Aided Approaches

“… Computational approaches, chemistry simulation methods using bioinformatics and chemoinformatics tools and databases can be successfully used in the discovery, design and development of new chemical…”
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Molecular property diagnostic suite (MPDS): Development of disease-specific open source web portals for drug discovery by Nagamani, S., Gaur, A. S., Tanneeru, K., Muneeswaran, G., Madugula, S. S., Consortium, MPDS, Druzhilovskiy, D., Poroikov, V. V., Sastry, G. N.

“…Molecular property diagnostic suite (MPDS) is a Galaxy-based open source drug discovery and development platform…”
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Advanced Methods for Natural Products Discovery: Bioactivity Screening, Dereplication, Metabolomics Profiling, Genomic Sequencing, Databases and Informatic Tools, and Structure Elucidation by Gaudêncio, Susana P., Bayram, Engin, Lukić Bilela, Lada, Cueto, Mercedes, Díaz-Marrero, Ana R., Haznedaroglu, Berat Z., Jimenez, Carlos, Mandalakis, Manolis, Pereira, Florbela, Reyes, Fernando, Tasdemir, Deniz

“…Natural Products (NP) are essential for the discovery of novel drugs and products for numerous biotechnological applications…”
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Chemoinformatics-based enumeration of chemical libraries: a tutorial by Saldívar-González, Fernanda I., Huerta-García, C. Sebastian, Medina-Franco, José L.

“…Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases…”
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Dual graph convolutional neural network for predicting chemical networks by Harada, Shonosuke, Akita, Hirotaka, Tsubaki, Masashi, Baba, Yukino, Takigawa, Ichigaku, Yamanishi, Yoshihiro, Kashima, Hisashi

“…Background Predicting of chemical compounds is one of the fundamental tasks in bioinformatics and chemoinformatics, because it contributes to various applications in metabolic engineering and drug discovery…”
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ChemoPy: freely available python package for computational biology and chemoinformatics by Cao, Dong-Sheng, Xu, Qing-Song, Hu, Qian-Nan, Liang, Yi-Zeng

“…Motivation: Molecular representation for small molecules has been routinely used in QSAR/SAR, virtual screening, database search, ranking, drug ADME/T prediction and other drug discovery processes…”
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Combining bioinformatics, chemoinformatics and experimental approaches to design chemical probes: Applications in the field of blood coagulation by Villoutreix, B O

“…Bioinformatics and chemoinformatics approaches contribute to the discovery of novel targets, chemical probes, hits, leads and medicinal drugs…”
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Higher education in chemoinformatics: achievements and challenges by Varnek, Alexandre, Marcou, Gilles, Horvath, Dragos

“…While chemoinformatics is a well-established scientific field, its integration into university curricula is rarely discussed…”
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The 18th European Symposium on Quantitative Structure-Activity Relationships by Tsantili-Kakoulidou, Anna, Agrafiotis, Dimitris K

“… variants (chemoinformatics, bioinformatics, pharmacoinformatics) on drug discovery in the broader context of biological complexity…”
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Milestones in chemoinformatics: global view of the field by Bajorath, Jürgen

“…Over 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…”
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Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds by Bajorath, Jürgen, Chávez-Hernández, Ana L., Duran-Frigola, Miquel, Fernández-de Gortari, Eli, Gasteiger, Johann, López-López, Edgar, Maggiora, Gerald M., Medina-Franco, José L., Méndez-Lucio, Oscar, Mestres, Jordi, Miranda-Quintana, Ramón Alain, Oprea, Tudor I., Plisson, Fabien, Prieto-Martínez, Fernando D., Rodríguez-Pérez, Raquel, Rondón-Villarreal, Paola, Saldívar-Gonzalez, Fernanda I., Sánchez-Cruz, Norberto, Valli, Marilia

“… Twelve hundred and ninety students and academics from more than 60 countries. During the meeting, applications, challenges, and opportunities in drug discovery, de novo drug design, ADME-Tox…”
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