Results 41 to 50 of about 30,351 (277)

Integrating synthetic accessibility with AI-based generative drug design

Journal of Cheminformatics, 2023
Generative models are frequently used for de novo design in drug discovery projects to propose new molecules. However, the question of whether or not the generated molecules can be synthesized is not systematically taken into account during generation ...
Maud Parrot, Hamza Tajmouati, Vinicius Barros Ribeiro da Silva, Brian Ross Atwood, Robin Fourcade, Yann Gaston-Mathé, Nicolas Do Huu, Quentin Perron   +7 more
doaj   +1 more source

SILVR: Guided Diffusion for Molecule Generation

Journal of Chemical Information and Modeling, 2023
paper, 20 paper, 11 ...
Nicholas T. Runcie, Antonia S. J. S. Mey
openaire   +4 more sources

Rapid determination of apolipoprotein E genotype using a heteroduplex generator

Journal of Lipid Research, 1999
The apoE gene exhibits two common polymorphisms that have been associated with both coronary artery disease and Alzheimer's disease. The polymorphisms create the three allelic isoforms E2, E3, and E4 which are encoded by Cys–Cys, Cys–Arg, and Arg–Arg at ...
M.K. Bolla, N. Wood, S.E. Humphries
doaj   +1 more source

Net Electron Capture in Collisions of Multiply Charged Projectiles with Biologically Relevant Molecules

Atoms, 2020
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on net ...
Hans Jürgen Lüdde, Alba Jorge, Marko Horbatsch, Tom Kirchner   +3 more
doaj   +1 more source

The General Structure of Transfer RNA Molecules [PDF]

Proceedings of the National Academy of Sciences, 1974
The three-dimensional structure of yeast phenylalanine tRNA serves as a useful basis for understanding the tertiary structure of all tRNAs. A large number of tRNA sequences have been surveyed and some general conclusions are drawn. There are only a few regions in the molecule in which there are differences in the number of nucleotides; and the ...
S H, Kim, J L, Sussman, F L, Suddath, G J, Quigley, A, McPherson, A H, Wang, N C, Seeman, A, RICH   +7 more
openaire   +2 more sources

European Standard Clinical Practice Guideline and EXPeRT Recommendations for the Diagnosis and Management of Gastroenteropancreatic Neuroendocrine Neoplasms in Children and Adolescents

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Pediatric gastroenteropancreatic neuroendocrine neoplasms (GEP‐NENs) are extremely rare and clinically heterogeneous. Management has largely been extrapolated from adult practice. This European Standard Clinical Practice Guideline (ESCP), developed by the EXPeRT network in collaboration with adult NEN experts, provides (adult) evidence ...
Michaela Kuhlen, Calogero Virgone, Antje Redlich, Michael Abele, Ricardo Lopez‐Almaraz, Tal Ben‐Ami, Ewa Bien, Gianni Bisogno, Maja Mazic Cesen, Andrea Ferrari, Malgorzata A. Krawczyk, Yves Reguerre, Dominik T. Schneider, Ines B. Brecht, Charlotte Rigaud, Bilgehan Yalcin, Rainer Claus, Christian Vokuhl, Constantin Lapa, Jörg Fuchs, Segolene Hescot, Thomas Walter, Julien Hadoux, Daniel Orbach   +23 more
wiley   +1 more source

De Novo Structure-Based Drug Design Using Deep Learning

, 2021
In recent years, deep learning-based methods have emerged as promising tools for de novo drug design. Most of these methods are ligand-based, where an initial target-specific ligand data set is necessary to design potent molecules with optimized ...
Sarveswara Rao Vangala, Gopalakrishnan Bulusu, Rajgopal Srinivasan (5489906), Sowmya Ramaswamy Krishnan (10030681), Gopalakrishnan Bulusu (531969), Sowmya Ramaswamy Krishnan, Arijit Roy, Arijit Roy (2144353), Navneet Bung (531966), Navneet Bung, Rajgopal Srinivasan, Sarveswara Rao Vangala (11725075)   +11 more
core   +1 more source

A Bibliometric Analysis of Publications in Uremic Toxins From 1991 to 2024

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Uremic toxins are a growing area of research in nephrology, with significant implications in the progression and treatment of chronic kidney disease (CKD) and the management of end‐stage kidney disease (ESKD). This bibliometric analysis aims to evaluate the global research trends, key contributors, and the impact of publications in ...
Yuh‐Shan Ho, Karim M. Soliman, Wisit Cheungpasitporn, Wannasit Wathanavasin, Ahmed Daoud, Ahmed I. Kamal, Balázs Szamosfalvi, Tibor Fülöp   +7 more
wiley   +1 more source

Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study

Frontiers in Chemistry
Introduction: The significance of automated drug design using virtual generative models has steadily grown in recent years. While deep learning-driven solutions have received growing attention, only a few modern AI-assisted generative chemistry platforms
Sergei Evteev, Yan Ivanenkov, Ivan Semenov, Maxim Malkov, Olga Mazaleva, Artem Bodunov, Dmitry Bezrukov, Denis Sidorenko, Victor Terentiev, Alex Malyshev, Bogdan Zagribelnyy, Anastasia Korzhenevskaya, Alex Aliper, Alex Zhavoronkov   +13 more
doaj   +1 more source

Probabilistic generative transformer language models for generative design of molecules

Journal of Cheminformatics, 2023
AbstractSelf-supervised neural language models have recently found wide applications in the generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional prediction.
Lai Wei, Nihang Fu, Yuqi Song, Qian Wang, Jianjun Hu   +4 more
openaire   +4 more sources