ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding

por Delannée, Victorien, Nicklaus, Marc C.
Publicado 2020

Combining docking with pharmacophore filtering for improved virtual screening

por Peach, Megan L, Nicklaus, Marc C
Publicado 2009

Enumeration of Ring–Chain Tautomers Based on SMIRKS Rules

por Guasch, Laura, Sitzmann, Markus, Nicklaus, Marc C.
Publicado 2014

Tautomerism in large databases

por Sitzmann, Markus, Ihlenfeldt, Wolf-Dietrich, Nicklaus, Marc C.
Publicado 2010

QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem

por Zakharov, Alexey V., Peach, Megan L., Sitzmann, Markus, Nicklaus, Marc C.
Publicado 2014

A New Approach to Radial Basis Function Approximation and Its Application to QSAR

por Zakharov, Alexey V., Peach, Megan L., Sitzmann, Markus, Nicklaus, Marc C.
Publicado 2014

(Q)SAR Models of HIV-1 Protein Inhibition by Drug-Like Compounds

por Stolbov, Leonid A., Druzhilovskiy, Dmitry S., Filimonov, Dmitry A., Nicklaus, Marc C., Poroikov, Vladimir V.
Publicado 2019

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples

por Guasch, Laura, Yapamudiyansel, Waruna, Peach, Megan L., Kelley, James A., Barchi, Joseph J., Nicklaus, Marc C.
Publicado 2016

Reaction SPL – extension of a public document markup standard to chemical reactions

por Schadow, Gunther, Borodina, Yulia V., Delannée, Victorien, Ihlenfeldt, Wolf-Dietrich, Godfrey, Alexander G., Nicklaus, Marc C.
Publicado 2022

Virtual screening of ultra-large chemical libraries identifies cell-permeable small-molecule inhibitors of a “non-druggable” target, STAT3 N-terminal domain

por Bonilla, Pedro Andrade, Hoop, Cody L., Stefanisko, Karen, Tarasov, Sergey G., Sinha, Sourav, Nicklaus, Marc C., Tarasova, Nadya I.
Publicado 2023

SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules

por Patel, Hitesh, Ihlenfeldt, Wolf-Dietrich, Judson, Philip N., Moroz, Yurii S., Pevzner, Yuri, Peach, Megan L., Delannée, Victorien, Tarasova, Nadya I., Nicklaus, Marc C.
Publicado 2020

Antiangiogenic Activity and in Silico Cereblon Binding Analysis of Novel Thalidomide Analogs

por Peach, Megan L., Beedie, Shaunna L., Chau, Cindy H., Collins, Matthew K., Markolovic, Suzana, Luo, Weiming, Tweedie, David, Steinebach, Christian, Greig, Nigel H., Gütschow, Michael, Vargesson, Neil, Nicklaus, Marc C., Figg, William D.
Publicado 2020

Epigenetic re-wiring of breast cancer by pharmacological targeting of C-terminal binding protein

por Byun, Jung S., Park, Samson, Yi, Dae Ik, Shin, Jee-Hye, Hernandez, Sara Gil, Hewitt, Stephen M., Nicklaus, Marc C., Peach, Megan L., Guasch, Laura, Tang, Binwu, Wakefield, Lalage M., Yan, Tingfen, Caban, Ambar, Jones, Alana, Kabbout, Mohamed, Vohra, Nasreen, Nápoles, Anna María, Singhal, Sandeep, Yancey, Ryan, De Siervi, Adriana, Gardner, Kevin
Publicado 2019

Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1

por Yun, Sang-Moon, Moulaei, Tinoush, Lim, Dan, Bang, Jeong K., Park, Jung-Eun, Shenoy, Shilpa R., Liu, Fa, Kang, Young Hwi, Liao, Chenzhong, Soung, Nak-Kyun, Lee, Sunhee, Yoon, Do-Young, Lim, Yoongho, Lee, Dong-Hee, Otaka, Akira, Appella, Ettore, McMahon, James B., Nicklaus, Marc C., Burke, Terrence R., Yaffe, Michael B., Wlodawer, Alexander, Lee, Kyung S.
Publicado 2009