Results 21 to 30 of about 27,388,041 (218)

GuacaMol: Benchmarking Models for De Novo Molecular Design [PDF]

Journal of Chemical Information and Modeling, 2018
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural ...
Nathan Brown, Marco Fiscato, Marwin H. S. Segler, Alain C. Vaucher   +3 more
semanticscholar   +1 more source

BEAST: Bayesian evolutionary analysis by sampling trees [PDF]

, 2007
Background The evolutionary analysis of molecular sequence variation is a statistical enterprise. This is reflected in the increased use of probabilistic models for phylogenetic inference, multiple sequence alignment, and molecular population genetics ...
Drummond, Alexei J., Rambaut, Andrew
core   +3 more sources

Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management

Scientific Reports, 2023
Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development.
P. Agu, C. Afiukwa, O. U. Orji, E. Ezeh, I. H. Ofoke, C. Ogbu, E. Ugwuja, P. M. Aja   +7 more
semanticscholar   +1 more source

Antitumor effect of Melaleuca alternifolia essential oil and its main component terpinen-4-ol in combination with target therapy in melanoma models

Cell Death Discovery, 2021
Essential oils (EOs) have been recently emerging for their promising biological activities in preventing tumorigenesis or progression of different tumor histotypes, including melanoma.
Marta Di Martile, Stefania Garzoli, Manuela Sabatino, Elisabetta Valentini, Simona D’Aguanno, Rino Ragno, Donatella Del Bufalo   +6 more
doaj   +1 more source

Caffeine reduces deficits in mechanosensation and locomotion induced by L-DOPA and protects dopaminergic neurons in a transgenic Caenorhabditis elegans model of Parkinson’s disease

Pharmaceutical Biology, 2020
Context L-DOPA is the first-line drug for Parkinson’s disease (PD). However, chronic use can lead to dyskinesia. Caffeine, which is a known neuroprotectant, can potentially act as an adjunct to minimise adverse effects of L-DOPA.
Rafael Vincent M. Manalo, Paul Mark B. Medina   +1 more
doaj   +1 more source

Large-scale chemical language representations capture molecular structure and properties [PDF]

Nature Machine Intelligence, 2021
Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design.
Jerret Ross, Brian M. Belgodere, Vijil Chenthamarakshan, Inkit Padhi, Youssef Mroueh, Payel Das   +5 more
semanticscholar   +1 more source

Myopia disease mouse models: a missense point mutation (S673G) and a protein-truncating mutation of the Zfp644 mimic human disease phenotype

Cell & Bioscience, 2019
Zinc finger 644 (Zfp644 in mouse, ZNF644 in human) gene is a transcription factor whose mutation S672G is considered a potential genetic factor of inherited high myopia.
Katarzyna I. Szczerkowska, Silvia Petrezselyova, Jiri Lindovsky, Marcela Palkova, Jan Dvorak, Peter Makovicky, Mingyan Fang, Chongyi Jiang, Lingyan Chen, Mingming Shi, Xiao Liu, Jianguo Zhang, Agnieszka Kubik-Zahorodna, Bjoern Schuster, Inken M. Beck, Vendula Novosadova, Jan Prochazka, Radislav Sedlacek   +17 more
doaj   +1 more source

Lymphocryptovirus-dependent occurrence of lymphoma in SIV-infected rhesus macaques with particular consideration to two uncommon cases of non-Hodgkin's lymphoma [PDF]

Primate Biology, 2016
Despite combination antiretroviral therapy, high-grade malignant non-Hodgkin's lymphoma (NHL) is still one of the most frequently acquired immunodeficiency syndrome (AIDS)-defining disorders in the end stage of infection with human immunodeficiency virus
A. Klippert, M. Bleyer, U. Sauermann, B. Neumann, A. Kaul, M. Daskalaki, N. Stolte-Leeb, F. Kirchhoff, C. Stahl-Hennig   +8 more
doaj   +1 more source

Many Molecular Properties from One Kernel in Chemical Space [PDF]

, 2015
We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical ...
Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole   +1 more
core   +3 more sources

Lipophilicity in Molecular Modeling

Pharmaceutical Research, 1996
The molecular lipophilicity potential (MLP) offers a three-dimensional representation of lipophilicity, a molecular property encoding intermolecular recognition and intramolecular interactions.The interest and applications of the MLP in molecular modeling are varied, as illustrated here.The MLP is a major tool to assess the dependence of lipophilicity ...
Testa, Bernard, Carrupt, Pierre-Alain, Gaillard, Patrick, Billois, F., Weber, P.   +4 more
openaire   +4 more sources