Results 51 to 60 of about 12,257 (212)

cheminformatics-microservice [PDF]

<h2><a href="https://github.com/Steinbeck-Lab/cheminformatics-microservice/compare/v2.0.0...v2.1.0">2.1.0</a> (2024-01-11)</h2> <h3>Features</h3> <ul> <li>Add ertl functional groups and test (<a href ...
Sharma, Nisha, Rajan, Kohulan, Venkata, Chandrasekhar, Schaub, Jonas, Steinbeck, Christoph   +4 more
core   +1 more source

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules [PDF]

, 2014
We present four models of solution free-energy prediction for druglike molecules utilizing cheminformatics descriptors and theoretically calculated thermodynamic values.
van Mourik, Tanja, James L. McDonagh, Tanja van Mourik (473039), De Ferrari, Luna; id_orcid, McDonagh, James L, Neetika Nath, John B. O. Mitchell, Neetika Nath (569834), De Ferrari, Luna, Luna De Ferrari (1312536), John B. O. Mitchell (22057), McDonagh, James, James L. McDonagh (1312533), Luna De Ferrari, Tanja van Mourik, Mitchell, John B O, Nath, Neetika, Mitchell, John B. O.   +17 more
core   +1 more source

Advancing the Design of High‐Efficiency Printable Hole‐Conductor‐Free Mesoscopic Perovskite Solar Cells Through Machine Learning

Advanced Science, EarlyView.
Based on the largest printable mesoscopic perovskite solar cells database we established, stacking model achieved precise PCE prediction (R2 = 0.73, MAE = 2.18%). Multiple experiments verified the accuracy of the model, which guided the fabrication of high‐PCE devices with an efficiency of 19.36%.
Hao Meng, Jingzi Zhang, Xu Zhu, Yuelin Wang, Antai Yang, Kailong Hu, Chengquan Zhong, Jiakai Liu, Menghan Dun, Xi Lin   +9 more
wiley   +1 more source

Indigo: universal cheminformatics API [PDF]

Journal of Cheminformatics, 2011
Indigo is a universal portable open-source library which allows developers and chemists to solve various cheminformatics tasks. The library has grown out from a collection of more specific tools we have developed during the past years. Proper wrappers for popular programming languages are provided, as well as some command-line and GUI tools useful for ...
Pavlov D, Rybalkin M, Karulin B, Kozhevnikov M, Savelyev A, Churinov A   +5 more
openaire   +2 more sources

AI‐Assisted Engineering of Glycyrrhizic Acid/Simvastatin Nanocrystals for Multifunctional Treatment of Bacterial Osteomyelitis

Advanced Science, EarlyView.
Through AI‐assisted screening from FDA‐approved API to overcome the limitations of bacterial osteomyelitis treatment, glycyrrhizic acid and simvastatin are identified as a multifunctional combination capable of self‐assembling into mechanism‐targeting nanocrystals that effectively neutralize reactive oxygen species, suppress M1 macrophage polarization,
Yu Han, Yao Zhao, Chengbo Yang, Miao Niu, Jun Dai, Quanxin Ning, Kai Xiao, Jinzheng Liang, Wensheng Zhang, Liang Wang, Dan Shao, Dongsong Li   +11 more
wiley   +1 more source

Collaborative development of predictive toxicology applications [PDF]

, 2010
OpenTox provides an interoperable, standards-based Framework for the support of predictive toxicology data management, algorithms, modelling, validation and reporting.
Melagraki, G, Ghosh, I., Tcheremenskaia, O., Alexey Zakharov, Gütlein, M., Afantitis, A, Karwath, A., Helma, C, Wicker Joerg, Lagunin Alexey, Ivelina Nikolova, Poroikov, V., Hardy, B, Douglas, N., Patel, Hitesh, Buchwald, Fabian, Wicker, J., Escher, Sylvia, Hardy, B., Lagunin, A., Helma Christoph, Buchwald, F, Maunz, Andreas, Poroikov Vladimir, Martin Gutlein, Gutlein, Martin, Jeliazkov Vedrin, Girschick, T., Douglas, N, Georgia Melagraki, Jeliazkov, V., Druzhilovsky, Dmitry, Sylvia Escher, Kramer, S, Tcheremenskaia Olga, Melagraki, G., Poroikov, Vladimir, Romualdo Benigni, Benigni, R., Fabian Buchwald, Gallagher, D., Nikolova Ivelina, Filimonov, D, Karwath Andreas, Rautenberg, M., Dmitry Filimonov, Natalia Skvortsova, Tobias Girschick, Jeliazkova, N., Gütlein Martin, Ghosh Indira, Karwath, A, Micha Rautenberg, Nikolova, Ivelina, Filimonov, D., Chawla, Sunil, Filimonov Dmitry, Gallagher, D, Zakharov, A., Rautenberg, Micha, Gloriozova Tatyana, Alexey Lagunin, Indira Ghosh, Surajit Ray, Filimonov, Dmitry, Hardy, Barry J., Girschick Tobias, Lagunin, A, Skvortsova, N, Gloriozova, T., Escher, S, Kramer Stefan, Jeliazkova, N, Girschick, T, Tcheremenskaia, Olga, Vladimir Poroikov, Ray, Surajit, Buchwald Fabian, Sopasakis, P, Antreas Afantitis, Melagraki Georgia, Ray, S, Nina Jeliazkova, Novikov, Sergey, Maunz, A., Joerg Wicker, Skvortsova Natalia, Nicki Douglas, Helma, Christoph, Gutlein, M, Zakharov, A, Girschick, Tobias, Hardy Barry, Karwath, Andreas; id_orcid, Ray Surajit, Andreas Karwath, Hardy, Barry, Druzhilovsky Dmitry, Nikolova, I., Maunz, A, Kramer, S., Tcheremenskaia, O, Sopasakis, P., Nikolova, I, Sopasakis, Pantelis, Jeliazkova Nina, Rautenberg Micha, Patel Hitesh, Druzhilovsky, D., Afantitis, A., Zakharov, Alexey V., Zakharov Alexey, Escher, S., Druzhilovsky, D, Melagraki, Georgia, Douglas, Nicki, Sopasakis, Pantelis; id_orcid, Gloriozova, T, Jeliazkova, Nina, Haralambos Sarimveis, Helma, C., Tatyana Gloriozova, Benigni Romualdo, Patel, H., Sopasakis Pantelis, Skvortsova, Natalia, Rautenberg, M, Afantitis Antreas, Barry Hardy, Pantelis Sopasakis, Gallagher, David, Sarimveis, Haralambos, Karwath, Andreas, Jeliazkov, V, Afantitis, Antreas, Buchwald, F., Benigni, R, Wicker, Joerg, Ray, S., Lagunin, Alexey, Sarimveis, H., Benigni, Romualdo, Kramer, Stefan, Sergey Novikov, Novikov, S., Zakharov, Alexey, Chawla, S., Sarimveis Haralambos, Novikov, S, Stefan Kramer, Ghosh, Indira, Olga Tcheremenskaia, Wicker, Jörg, Novikov Sergey, Escher Sylvia, Vedrin Jeliazkov, Hitesh Patel, Poroikov, V, Chawla, S, Andreas Maunz, Sunil Chawla, Jeliazkov, Vedrin, Patel, H, Gallagher David, Sarimveis, H, Dmitry Druzhilovsky, Wicker, J, Christoph Helma, Chawla Sunil, Maunz Andreas, Ghosh, I, Gloriozova, Tatyana, Douglas Nicki, David Gallagher, Skvortsova, N.   +174 more
core   +1 more source

An In Silico Approach for Assessment of the Membrane Transporter Activities of Phenols: A Case Study Based on Computational Models of Transport Activity for the Transporter Bilitranslocase

Molecules, 2019
Phenols are the most abundant naturally accessible antioxidants present in a human normal diet. Since numerous beneficial applications of phenols as preventive agents in various diseases were revealed, the evaluation of phenols bioavailability is of high
Katja Venko, Marjana Novič
doaj   +1 more source

CLRe: A Synergistic Dual‐Engine Framework for One‐Step Retrosynthesis Prediction

Advanced Science, EarlyView.
CLRe uses a contrastive difficulty score to order pretrained seq2seq fine‐tuning for retrosynthesis. Reaction embeddings define the ranking score, and a cumulative easy‐to‐hard schedule expands from the easiest subset to the full training set while earlier examples remain active.
Tianhao Su, Xitao Wang, Musen Li, Guanhua Qin, Shunbo Hu, Tong‐Yi Zhang   +5 more
wiley   +1 more source

In Silico Studies of Lamiaceae Diterpenes with Bioinsecticide Potential against Aphis gossypii and Drosophila melanogaster

Molecules, 2021
Background: The growing demand for agricultural products has led to the misuse/overuse of insecticides; resulting in the use of higher concentrations and the need for ever more toxic products. Ecologically, bioinsecticides are considered better and safer
Gabriela Cristina Soares Rodrigues, Mayara dos Santos Maia, Andreza Barbosa Silva Cavalcanti, Natália Ferreira de Sousa, Marcus Tullius Scotti, Luciana Scotti   +5 more
doaj   +1 more source

Automated generative process synthesis via transformer‐based dual‐loop simulation and optimization

AIChE Journal, EarlyView.
Abstract This study presents a novel framework for automated generative process synthesis, addressing the complexity of simultaneously optimizing discrete topologies and continuous operating variables. To overcome conventional superstructure limitations, we propose a dual‐loop architecture integrating generative transformers with rigorous process ...
Yeong Woo Son, Chan Kim, Ji Hun Pak, Hain Lee, Jong Min Lee   +4 more
wiley   +1 more source