Results 171 to 180 of about 24,906 (269)

Improving reproducibility and reusability in the Journal of Cheminformatics

Journal of Cheminformatics, 2023
Charles Tapley Hoyt, Barbara Zdrazil, R. Guha, N. Jeliazkova, K. Martínez-Mayorga, Eva Nittinger   +5 more
semanticscholar   +1 more source

Correction: Retrosynthetic crosstalk between single-step reaction and multi-step planning. [PDF]

J Cheminform
Choe J, Kim H, Chok YT, Gim M, Kang J.
europepmc   +1 more source

Cheminformatics-Based Drug Design Approach for Identification of Inhibitors Targeting the Characteristic Residues of MMP-13 Hemopexin Domain

, 2010
Roopa Kothapalli, Asif M. Khan, Basappa Basappa, Anupriya Gopalsamy, Yap Seng Chong, A. Loganath   +5 more
openalex   +2 more sources

Convergence of Artificial Intelligence, Machine Learning, Cheminformatics, and Polymer Science in Macromolecules

Macromolecules
Arthi Jayaraman, Bradley Olsen
semanticscholar   +1 more source

Open Enzyme Database: a community-wide repository for sharing enzyme data. [PDF]

Nucleic Acids Res
Yuan L, Bianchi DM, Arneson K, Guo B, Lambert S, Stephens C, Wasnik YH, Pond C, Berry MJ, Zhao H.   +9 more
europepmc   +1 more source

Correction: A transformer based generative chemical language AI model for structural elucidation of organic compounds. [PDF]

J Cheminform
Tan X.
europepmc   +1 more source

From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library

, 2017
Stefan Bietz, Therese Inhester, Florian Lauck, Kai Sommer, Mathias M. von Behren, Rainer Fährrolfes, Florian Flachsenberg, Agnes Meyder, Eva Nittinger, Thomas D. Otto, Matthias Hilbig, Karen T. Schomburg, Andrea Volkamer, Matthias Rarey   +13 more
openalex   +1 more source

Flex, Rich Internet Applications, and Cheminformatics

, 2007
Richard L. Apodaca
openalex   +1 more source

Dynamic Profiling and Binding Affinity Prediction of NBTI Antibacterials against DNA Gyrase Enzyme by Multidimensional Machine Learning and Molecular Dynamics Simulations

ACS Omega
Maja Kokot, Nikola Minovski
doaj   +1 more source

SMARTS-RX: a SMARTS-based representation of chemical functions for reactivity analysis. [PDF]

J Cheminform
Kogej T, Kannas C, Genheden S, Caldeweyher E, Kabeshov M.   +4 more
europepmc   +1 more source