Results 11 to 20 of about 1,213,798 (272)

Clinical data mining reveals analgesic effects of lapatinib in cancer patients

Scientific Reports, 2021
Microsomal prostaglandin E2 synthase 1 (mPGES-1) is recognized as a promising target for a next generation of anti-inflammatory drugs that are not expected to have the side effects of currently available anti-inflammatory drugs.
Shuo Zhou, Fang Zheng, Chang-Guo Zhan
doaj   +1 more source

Molecular Modeling

international journal of engineering technology and management sciences, 2023
In this paper, the modelling of molecule is presented. Chemistry, as the central science, utilizes models in virtually every aspect of the discipline. Integral to the progress of chemistry has been its ability to draw from physics, mathematics, statistics, and computer science to develop new sub disciplines, such as computational chemistry.
null Bharat Kumar S. Ankalagi, null Nagaraj Gangadhar Hanshul, null Ramprasad H., null Sudeep Shetty, null Tejaswi M.N., null Dr. Sindhu Sree M., null Dr. Pavithra G, null Dr. T.C.Manjunath   +7 more
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An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase

Communications Biology, 2021
Mukherjee, Nandekar and Wade investigate the structural arrangement of the complex between membrane-bound cytochrome P450 1A1 and NADPH-cytochrome P450 reductase.
Goutam Mukherjee, Prajwal P. Nandekar, Rebecca C. Wade   +2 more
doaj   +1 more source

Computational structure‐based drug design: Predicting target flexibility [PDF]

, 2018
The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X., Dreher J., Khago D., Li Y., Samuel G.   +4 more
core   +2 more sources

Developing Predictive Molecular Maps of Human Disease through Community-based Modeling [PDF]

, 2011
The failure of biology to identify the molecular causes of disease has led to disappointment in the rate of development of new medicines. By combining the power of community-based modeling with broad access to large datasets on a platform that promotes ...
Christine Suver, David Henderson, Jonathan Derry, Jonathan Derry, Jonathan Izant, Lara Mangravite, Matt Furia, Michael Kellen, Solveig Sieberts, Stephen Friend, Xavier Schildwachter   +10 more
core   +2 more sources

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

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Nature Communications, 2018
Knowledge of the thermodynamic potential is crucial to characterize the macroscopic state of soft porous crystals. Here, the authors present a generalized thermodynamic approach to construct the Helmholtz free energy and identify the conditions under ...
L. Vanduyfhuys, S. M. J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck   +6 more
doaj   +1 more source

Quercetin and luteolin are single-digit micromolar inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase

Scientific Reports, 2022
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has rapidly become a global health pandemic. Among the viral proteins, RNA-dependent RNA polymerase (RdRp) is responsible for viral genome replication and has emerged as one of the most ...
Federico Munafò, Elisa Donati, Nicoletta Brindani, Giuliana Ottonello, Andrea Armirotti, Marco De Vivo   +5 more
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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

Quantitative NMR Interpretation without Reference

Journal of Analytical Methods in Chemistry, 2022
As has been documented numerous times over the years, nuclear magnetic resonance (NMR) experiments are intrinsically quantitative. Still, quantitative NMR methods have not been widely adopted or largely introduced into pharmacopoeias.
Priscila Ivo Rubim de Santana, Joyce Sobreiro Francisco Diz de Almeida, Tanos Celmar Costa França, Jochen Junker   +3 more
doaj   +1 more source