Results 81 to 90 of about 12,214 (208)

cheminformatics-microservice

<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

Challenges and Opportunities in Machine Learning for Light‐Emitting Polymers

Macromolecular Rapid Communications, Volume 47, Issue 12, 22 June 2026.
The performance of light‐emitting polymers emerges from coupled effects of chemical diversity, morphology, and exciton dynamics across multiple length scales. This Perspective reviews recent design strategies and experimental challenges, and discusses how machine learning can unify descriptors, data, and modeling approaches to efficiently navigate ...
Tian Tian, Yinyin Bao
wiley   +1 more source

Data‐Driven Discovery of Quaternary Ammonium Interlayers for Efficient and Thermally Stable Perovskite Solar Cells

Advanced Materials, Volume 38, Issue 28, 18 May 2026.
An active learning framework, grounded in independently generated in‐house experimental data, enables reliable discovery of high‐performance interfacial materials for perovskite solar cells. Iterative model refinement autonomously converges toward structurally robust quaternary ammonium architectures, establishing a new design principle for interfacial
Jongbeom Kim, Yang Jeong Park, Chaehoon Jeon, Nahye Shin, Jaewang Park, Seungun Lee, Jino Im, Sungroh Yoon, Sang Il Seok   +8 more
wiley   +1 more source

Collaborative development of predictive toxicology applications

, 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

Computational Design of Azole Derivatives as Multifunctional Agents for Alzheimer's Disease

Applied Organometallic Chemistry, Volume 40, Issue 5, May 2026.
A series of 19 azole derivatives were evaluated using bioinformatic tools and density functional theory in the context of multifunctional agents for Alzheimer's disease and were classified as potential antioxidant, distributor, and suppressor agents. ABSTRACT Alzheimer's disease (AD) is the most common form of dementia, characterized by multifactorial ...
Nicolás Puentes‐Díaz, Yair Alvarez‐Ricardo, Diego Chaparro, Areli Flores‐Gaspar, John Hurtado, Jorge Alí‐Torres   +5 more
wiley   +1 more source

Treatment of non-small cell lung cancer using chem-bioinformatics-driven engineering of exosomal cargo-vehicle for telmisartan and pioglitazone targeted-delivery

Scientific Reports
The activation of the PPARG transcription factor is linked to reduced non-small cell lung cancer (NSCLC) growth. Bioinformatics, cheminformatics, and molecular docking/dynamics studies assessing pioglitazone and telmisartan as repurposed PPARG agonists ...
Nadia M. Hamdy, Eman F. Sanad, Shaymaa E. Kassab, Merhan Essam, Monica A. Guirguis, Emad B. Basalious, Ahmed S. Sultan   +6 more
doaj   +1 more source

Chemoinformatics and Drug Discovery

Molecules, 2002
This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and ...
Arnold Hagler, Jun Xu
doaj   +1 more source

CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes (Conference Abstract)

, 2010
Sommer B, Dingersen T, Schneider S, Rubert S, Gamroth C. CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes (Conference Abstract). In: Journal of Cheminformatics. Journal of Cheminformatics.
S Rubert, Schneider, S., Rubert, S., Rubert S, C Gamroth, Dingersen T, Schneider S, Gamroth C, Sommer Björn, T Dingersen, Dingersen, T., Björn Sommer, S Schneider, Sommer, Björn, Gamroth, C.   +14 more
core   +1 more source

Cheminformatics Microservice - Performance test results

, 2023
Performance testing: Latency distribution and success rate at each request rate Ramping Load: To determine the maximum throughput the Cheminformatics Microservice (Intel(R) Xeon(R) Gold 6226R CPU @ 2.90GHz and 16GB of RAM) can handle, we used the Vegeta
Nisha Sharma, Venkata Nainala, Kohulan Rajan   +2 more
core   +1 more source

Fast, efficient fragment-based coordinate generation for Open Babel

Journal of Cheminformatics, 2019
Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for cheminformatics and across a wide range of molecular modeling.
Naruki Yoshikawa, Geoffrey R. Hutchison
doaj   +1 more source