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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1975 1
1976 2
1980 3
1981 3
1982 2
1984 4
1985 7
1986 8
1987 6
1988 12
1989 14
1990 11
1991 19
1992 27
1993 28
1994 39
1995 35
1996 45
1997 43
1998 47
1999 68
2000 63
2001 67
2002 72
2003 60
2004 69
2005 64
2006 88
2007 77
2008 62
2009 87
2010 94
2011 118
2012 118
2013 130
2014 102
2015 98
2016 110
2017 113
2018 117
2019 113
2020 111
2021 109
2022 99
2023 78
2024 29

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2,400 results

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Page 1
Pharmacophore-based virtual screening.
Horvath D. Horvath D. Methods Mol Biol. 2011;672:261-98. doi: 10.1007/978-1-60761-839-3_11. Methods Mol Biol. 2011. PMID: 20838973 Review.
Its underlying simplifications render pharmacophore modeling unable to provide perfect predictions of ligand binding propensities - not even if all its subsisting technical problems would be solved. ...
Its underlying simplifications render pharmacophore modeling unable to provide perfect predictions of ligand binding propensities - n …
Serum Albumin, Lipid and Drug Binding.
Nishi K, Yamasaki K, Otagiri M. Nishi K, et al. Subcell Biochem. 2020;94:383-397. doi: 10.1007/978-3-030-41769-7_15. Subcell Biochem. 2020. PMID: 32189308 Review.
It can therefore be concluded that albumin is one of the most important serum proteins for various ligands, and information on human albumin can be very useful in predicting the ligand binding properties of the albumin of other vertebrates....
It can therefore be concluded that albumin is one of the most important serum proteins for various ligands, and information on human albumin …
Alternative retinoid X receptor (RXR) ligands.
Krężel W, Rühl R, de Lera AR. Krężel W, et al. Mol Cell Endocrinol. 2019 Jul 1;491:110436. doi: 10.1016/j.mce.2019.04.016. Epub 2019 Apr 23. Mol Cell Endocrinol. 2019. PMID: 31026478 Review.
Despite such diversity, direct ligand binding to the ligand binding pocket resulting in agonistic activity was preferentially preserved in the course of animal evolution pointing to its functional relevance, and potential for existence of other, species-specific endogenous …
Despite such diversity, direct ligand binding to the ligand binding pocket resulting in agonistic activity was preferentially preserved in t …
Protonation and pK changes in protein-ligand binding.
Onufriev AV, Alexov E. Onufriev AV, et al. Q Rev Biophys. 2013 May;46(2):181-209. doi: 10.1017/S0033583513000024. Q Rev Biophys. 2013. PMID: 23889892 Free PMC article. Review.
Physical origins of these effects are outlined, followed by a brief overview of the computational methods to predict them and the associated corrections to receptor-ligand binding affinities. ...
Physical origins of these effects are outlined, followed by a brief overview of the computational methods to predict them and the ass …
The Perturbed Free-Energy Landscape: Linking Ligand Binding to Biomolecular Folding.
Abdelsattar AS, Mansour Y, Aboul-Ela F. Abdelsattar AS, et al. Chembiochem. 2021 May 4;22(9):1499-1516. doi: 10.1002/cbic.202000695. Epub 2021 Feb 10. Chembiochem. 2021. PMID: 33351206 Review.
We call the map of binding free energy over biomolecular conformational space the "binding affinity landscape" (BAL). The perturbed FEL predicts/explains ligand-induced conformational changes conforming to all common descriptive models. ...
We call the map of binding free energy over biomolecular conformational space the "binding affinity landscape" (BAL). The perturbed FEL p …
Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics- and knowledge-based approaches.
Ngo ST, Nguyen TH, Tung NT, Vu VV, Pham MQ, Mai BK. Ngo ST, et al. Phys Chem Chem Phys. 2022 Dec 14;24(48):29266-29278. doi: 10.1039/d2cp04476e. Phys Chem Chem Phys. 2022. PMID: 36449268 Review.
In particular, molecular docking and molecular dynamics (MD) simulations are usually combined to predict the binding affinity of thousands of compounds. Quantitative structure-activity relationship (QSAR) is the least computationally demanding and therefore can be used for …
In particular, molecular docking and molecular dynamics (MD) simulations are usually combined to predict the binding affinity of thou …
Metadynamics simulations of ligand binding to GPCRs.
Ibrahim P, Clark T. Ibrahim P, et al. Curr Opin Struct Biol. 2019 Apr;55:129-137. doi: 10.1016/j.sbi.2019.04.002. Epub 2019 May 14. Curr Opin Struct Biol. 2019. PMID: 31100549 Review.
Free energies of binding are reproduced very well and the simulations allow prediction of the efficacy (agonist, antagonist etc.) of ligands....
Free energies of binding are reproduced very well and the simulations allow prediction of the efficacy (agonist, antagonist etc.) of …
Comprehensive review and empirical analysis of hallmarks of DNA-, RNA- and protein-binding residues in protein chains.
Zhang J, Ma Z, Kurgan L. Zhang J, et al. Brief Bioinform. 2019 Jul 19;20(4):1250-1268. doi: 10.1093/bib/bbx168. Brief Bioinform. 2019. PMID: 29253082 Review.
Linear scoring functions that combine these hallmarks offer good predictive performance of residue-level propensity for binding and provide intuitive interpretation of predictions. Better understanding of these residue-level interactions will facilitate development …
Linear scoring functions that combine these hallmarks offer good predictive performance of residue-level propensity for binding and p …
Predicting Ca(2+) and Mg(2+) ligand binding sites by deep neural network algorithm.
Sun K, Hu X, Feng Z, Wang H, Lv H, Wang Z, Zhang G, Xu S, You X. Sun K, et al. BMC Bioinformatics. 2022 Jan 20;22(Suppl 12):324. doi: 10.1186/s12859-021-04250-0. BMC Bioinformatics. 2022. PMID: 35045825 Free PMC article.
Based on the characteristic parameters of protein sequences, amino acids, physicochemical characteristics of amino acids and predicted structural information, deep neural network algorithm is used to predict the binding sites of proteins. ...CONCLUSIONS: An efficien …
Based on the characteristic parameters of protein sequences, amino acids, physicochemical characteristics of amino acids and predicted …
Beyond the ligand-binding pocket: targeting alternate sites in nuclear receptors.
Caboni L, Lloyd DG. Caboni L, et al. Med Res Rev. 2013 Sep;33(5):1081-118. doi: 10.1002/med.21275. Epub 2012 Nov 26. Med Res Rev. 2013. PMID: 23344935 Review.
Drawbacks of LBP-based strategies include physiological alterations due to disruption of ligand binding and difficulties in achieving tissue specificity. Furthermore, the lack of a "pure" and predictable mechanism of action predisposes such intervention toward drug resista …
Drawbacks of LBP-based strategies include physiological alterations due to disruption of ligand binding and difficulties in achieving tissue …
2,400 results