Results 21 to 30 of about 27,951,681 (317)

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

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

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

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   +3 more sources

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

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

Complexity of Restricted and Unrestricted Models of Molecular Computation [PDF]

, 1996
In [9] and [2] a formal model for molecular computing was proposed, which makes focused use of affinity purification. The use of PCR was suggested to expand the range of feasible computations, resulting in a second model.
Winfree, Erik
core   +2 more sources

The epigenetic modifier Fam208a is required to maintain epiblast cell fitness

Scientific Reports, 2017
Gastrulation initiates with the formation of the primitive streak, during which, cells of the epiblast delaminate to form the mesoderm and definitive endoderm.
Shohag Bhargava, Brian Cox, Christiana Polydorou, Veronika Gresakova, Vladimir Korinek, Hynek Strnad, Radislav Sedlacek, Trevor Allan Epp, Kallayanee Chawengsaksophak   +8 more
doaj   +1 more source