Wiktor Beker

发表

Prediction of Major Regio-, Site-, and Diastereoisomers in Diels-Alder Reactions by Using Machine-Learning: The Importance of Physically Meaningful Descriptors.

Bartosz A Grzybowski, Ewa P Gajewska, Wiktor Beker, 2018, Angewandte Chemie.

Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry

B. Grzybowski, Wiktor Beker, S. Szymkuć, 2020, Science.

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model.

M. Mor, Wiktor Beker, W. Sokalski, 2014, The journal of physical chemistry. B.

Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances

Wiktor Beker, W. Sokalski, K. Langner, 2012 .

Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields

Wiktor Beker, W. Sokalski, 2020, Journal of chemical theory and computation.

Tracking molecular charge distribution along reaction paths with atomic multipole moments

Wiktor Beker, W. Sokalski, Edyta Dyguda-Kazimierowicz, 2016, Structural Chemistry.

Computer-generated “synthetic contingency” plans at times of logistics and supply problems: scenarios for hydroxychloroquine and remdesivir† †Electronic supplementary information (ESI) available. See DOI: 10.1039/d0sc01799j

E. P. Gajewska, B. Grzybowski, Wiktor Beker, 2020, Chemical science.

Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

B. Grzybowski, A. Aspuru‐Guzik, V. Rathore, 2022, Science.

Computer-Assisted Planning of Hydroxychloroquine’s Syntheses Commencing from Inexpensive Substrates and Bypassing Patented Routes.

E. P. Gajewska, B. Grzybowski, Wiktor Beker, 2020 .

Computational planning of the synthesis of complex natural products

Piotr Dittwald, Sara Szymkuć, Barbara Mikulak-Klucznik, 2020, Nature.

Rapid and Accurate Prediction of pKa Values of C-H Acids Using Graph Convolutional Neural Networks.

B. Grzybowski, Wiktor Beker, K. Molga, 2019, Journal of the American Chemical Society.

Suggestions for second-pass anti-COVID-19 drugs based on the Artificial Intelligence measures of molecular similarity, shape and pharmacophore distribution.

Sara Szymkuć, Wiktor Beker, Karol Molga, 2020 .

Atomic polarization justified Fukui indices and the affinity indicators in aromatic heterocycles and nucleobases

Wiktor Beker, L. Komorowski, P. Ordon, 2015 .

Reactivity patterns of imidazole, oxazole, and thiazole as reflected by the polarization justified Fukui functions.

Wiktor Beker, P. Szarek, J. Lipiński, 2013, The journal of physical chemistry. A.

Control and Switching of Charge-Selective Catalysis on Nanoparticles by Counterions

B. Grzybowski, Zhijie Yang, Jie Kong, 2018, ACS Catalysis.

Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki–Miyaura Coupling

B. Grzybowski, Wiktor Beker, M. Burke, 2022, Journal of the American Chemical Society.

Minimal-uncertainty prediction of general drug-likeness based on Bayesian neural networks

Sara Szymkuć, Bartosz A. Grzybowski, Wiktor Beker, 2020, Nature Machine Intelligence.

Scaffold-directed face selectivity Machine-Learned from vectors of non-covalent interactions.

B. Grzybowski, Wiktor Beker, S. Szymkuć, 2021, Angewandte Chemie.

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants.

M. W. van der Kamp, A. Mulholland, Wiktor Beker, 2017, Journal of chemical theory and computation.

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants.

M. W. van der Kamp, A. Mulholland, Wiktor Beker, 2017, Journal of chemical theory and computation.

Prediction of Major Regio-, Site-, and Diastereoisomers in Diels-Alder Reactions by Using Machine-Learning: The Importance of Physically Meaningful Descriptors.

E. P. Gajewska, B. Grzybowski, Wiktor Beker, 2018, Angewandte Chemie.

On-Nanoparticle Gating Units Render an Ordinary Catalyst Substrate- and Site-Selective.

B. Grzybowski, Wiktor Beker, Yaroslav I. Sobolev, 2021, Journal of the American Chemical Society.