Pyzer-Knapp EO - Search Results

1

Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents.

Hasell T, Culshaw JL, Chong SY, Schmidtmann M, Little MA, Jelfs KE, Pyzer-Knapp EO, Shepherd H, Adams DJ, Day GM, Cooper AI. Hasell T, et al. J Am Chem Soc. 2014 Jan 29;136(4):1438-48. doi: 10.1021/ja409594s. Epub 2014 Jan 21. J Am Chem Soc. 2014. PMID: 24410310 Free article.

2

In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions.

Jelfs KE, Eden EG, Culshaw JL, Shakespeare S, Pyzer-Knapp EO, Thompson HP, Bacsa J, Day GM, Adams DJ, Cooper AI. Jelfs KE, et al. J Am Chem Soc. 2013 Jun 26;135(25):9307-10. doi: 10.1021/ja404253j. Epub 2013 Jun 12. J Am Chem Soc. 2013. PMID: 23745577 Free PMC article.

3

Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps.

Pyzer-Knapp EO, Chen L, Day GM, Cooper AI. Pyzer-Knapp EO, et al. Sci Adv. 2021 Aug 13;7(33):eabi4763. doi: 10.1126/sciadv.abi4763. Print 2021 Aug. Sci Adv. 2021. PMID: 34389543 Free PMC article.

4

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics.

Pyzer-Knapp EO, Thompson HP, Day GM. Pyzer-Knapp EO, et al. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):477-87. doi: 10.1107/S2052520616007708. Epub 2016 Jul 16. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016. PMID: 27484370 Free PMC article.

5

Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks.

Fare C , Turcani L , Pyzer-Knapp EO . Fare C , et al. Phys Chem Chem Phys. 2020 Jun 21;22(23):13041-13048. doi: 10.1039/d0cp02319a. Epub 2020 Jun 1. Phys Chem Chem Phys. 2020. PMID: 32478374

6

Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions.

Cipcigan F, Carrieri AP, Pyzer-Knapp EO, Krishna R, Hsiao YW, Winn M, Ryadnov MG, Edge C, Martyna G, Crain J. Cipcigan F, et al. J Chem Phys. 2018 Jun 28;148(24):241744. doi: 10.1063/1.5027261. J Chem Phys. 2018. PMID: 29960328

7

Self-Focusing Virtual Screening with Active Design Space Pruning.

Graff DE, Aldeghi M, Morrone JA, Jordan KE, Pyzer-Knapp EO, Coley CW. Graff DE, et al. Among authors: pyzer knapp eo. J Chem Inf Model. 2022 Aug 22;62(16):3854-3862. doi: 10.1021/acs.jcim.2c00554. Epub 2022 Aug 6. J Chem Inf Model. 2022. PMID: 35938299

8

Using human in vitro transcriptome analysis to build trustworthy machine learning models for prediction of animal drug toxicity.

Gardiner LJ, Carrieri AP, Wilshaw J, Checkley S, Pyzer-Knapp EO, Krishna R. Gardiner LJ, et al. Sci Rep. 2020 Jun 12;10(1):9522. doi: 10.1038/s41598-020-66481-0. Sci Rep. 2020. PMID: 32533004 Free PMC article.

9

Interpreting machine learning models to investigate circadian regulation and facilitate exploration of clock function.

Gardiner LJ, Rusholme-Pilcher R, Colmer J, Rees H, Crescente JM, Carrieri AP, Duncan S, Pyzer-Knapp EO, Krishna R, Hall A. Gardiner LJ, et al. Among authors: pyzer knapp eo. Proc Natl Acad Sci U S A. 2021 Aug 10;118(32):e2103070118. doi: 10.1073/pnas.2103070118. Proc Natl Acad Sci U S A. 2021. PMID: 34353905 Free PMC article.

10

Roughness of Molecular Property Landscapes and Its Impact on Modellability.

Aldeghi M, Graff DE, Frey N, Morrone JA, Pyzer-Knapp EO, Jordan KE, Coley CW. Aldeghi M, et al. Among authors: pyzer knapp eo. J Chem Inf Model. 2022 Oct 10;62(19):4660-4671. doi: 10.1021/acs.jcim.2c00903. Epub 2022 Sep 16. J Chem Inf Model. 2022. PMID: 36112568

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