St. Denis et al., “X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor”; J. Med. Chem. 2022

St. Denis et al., “X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor”; J. Med. Chem. 2022

https://doi.org/10.1021/acs.jmedchem.2c01044

Tamanini et al., “Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor”; ACS Med. Chem. Lett. 2022

Tamanini et al., “Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor”; ACS Med. Chem. Lett. 2022

https://doi.org/10.1021/acsmedchemlett.2c00272

Poelking et al., “Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns”; arXiv 2022

Poelking et al., “Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns”; arXiv 2022

https://doi.org/10.48550/arXiv.2204.06348

Priyanka et al., “Mitoxantrone stacking does not define the active or inactive state of USP15 catalytic domain”; J. Struct. Biol. 2022

Priyanka et al., “Mitoxantrone stacking does not define the active or inactive state of USP15 catalytic domain”; J. Struct. Biol. 2022

https://doi.org/10.1016/j.jsb.2022.107862

Izsák et al., “Quantum computing in pharma: A multilayer embedding approach for near future applications”; J. Comput. Chem. 2022

Izsák et al., “Quantum computing in pharma: A multilayer embedding approach for near future applications”; J. Comput. Chem. 2022

https://doi.org/10.1002/jcc.26958

Lu et al., “Enantioselective fullerene functionalization via stereochemical information transfer from a self-assembled cage”; ChemRxiv 2022

Lu et al., “Enantioselective fullerene functionalization via stereochemical information transfer from a self-assembled cage”; ChemRxiv 2022

https://chemrxiv.org/engage/chemrxiv/article-details/62c413cc13b85b01b33f3b77

Martins et al., “A validated liquid chromatography-tandem mass spectroscopy method for the quantification of tolinapant in human plasma”; Anal. Sci. Adv. 2022

Martins et al., “A validated liquid chromatography-tandem mass spectroscopy method for the quantification of tolinapant in human plasma”; Anal. Sci. Adv. 2022

https://doi.org/10.1002/ansa.202200009

Kakade et al., “Mapping of a N-terminal α-helix domain required for human PINK1 stabilization, Serine228 autophosphorylation and activation in cells”; Open Biol .2022

Kakade et al., “Mapping of a N-terminal α-helix domain required for human PINK1 stabilization, Serine228 autophosphorylation and activation in cells”; Open Biol .2022

https://doi.org/10.1098%2Frsob.210264

Pomberger et al., “The effect of chemical representation on active machine learning towards closed-loop optimization”; React. Chem. Eng. 2022

Pomberger et al., “The effect of chemical representation on active machine learning towards closed-loop optimization”; React. Chem. Eng. 2022

https://doi.org/10.1039/D2RE00008C

Poelking et al., “BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale”; Mach. Learn.: Sci. Technol. 2022

Poelking et al., “BenchML: an extensible pipelining framework for benchmarking representations of materials and molecules at scale”; Mach. Learn.: Sci. Technol. 2022

https://doi.org/10.1088/2632-2153/ac4d11