Search Results - "Lill, A"

Substrate tunnels in enzymes: Structure-function relationships and computational methodology by Kingsley, Laura J., Lill, Markus A.

“…ABSTRACT In enzymes, the active site is the location where incoming substrates are chemically converted to products. In some enzymes, this site is deeply…”
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Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds by Fischer, André, Sellner, Manuel, Neranjan, Santhosh, Smieško, Martin, Lill, Markus A

“…The rapid outbreak of the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in China followed by its spread around the world poses a serious…”
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Metrics for measuring distances in configuration spaces by Sadeghi, Ali, Ghasemi, S Alireza, Schaefer, Bastian, Mohr, Stephan, Lill, Markus A, Goedecker, Stefan

“…In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to…”
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Multi-dimensional QSAR in drug discovery by Lill, Markus A.

“…Quantitative structure–activity relationships (QSAR) is an area of computational research that builds virtual models to predict quantities such as the binding…”
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Oxytocin enhances the appropriate use of human social cues by the domestic dog (Canis familiaris) in an object choice task by Oliva, J. L., Rault, J.-L., Appleton, B., Lill, A.

“…It has been postulated that the neuropeptide, oxytocin, is involved in human–dog bonding. This may explain why dogs, compared to wolves, are such good…”
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Purification-based quantum error mitigation of pair-correlated electron simulations by Gkritsis, F., Huggins, W. J., Acharya, R., Aleiner, I., Allen, R., Andersen, T. I., Ansmann, M., Arute, F., Asfaw, A., Atalaya, J., Bardin, J. C., Bourassa, A., Bovaird, J., Broughton, M., Buell, D. A., Burger, T., Campero, J., Chen, Z., Chiaro, B., Cogan, J., Courtney, W., Crook, A. L., Curtin, B., Debroy, D. M., Drozdov, I., Dunsworth, A., Erickson, C., Faoro, L., Fatemi, R., Flores Burgos, L., Forati, E., Gilboa, D., Gosula, R., Grajales Dau, A., Gross, J. A., Habegger, S., Hansen, M., Harrington, S. D., Hoffmann, M. R., Hong, S., Huang, T., Huff, A., Ioffe, L. B., Iveland, J., Jeffrey, E., Jones, C., Juhas, P., Khezri, M., Kieferová, M., Klots, A. R., Kostritsa, F., Landhuis, D., Laptev, P., Lau, K.-M., Lee, K., Lester, B. J., Lill, A. T., Liu, W., Livingston, W. P., Locharla, A., Martin, O., McCourt, T., McEwen, M., Mieszala, A., Naaman, O., Neeley, M., Neill, C., Nersisyan, A., Newman, M., Ng, J. H., Nguyen, A., Omonije, S., Petukhov, A., Roushan, P., Saei, N., Sank, D., Sankaragomathi, K., Satzinger, K. J., Shearn, M. J., Shorter, A., Strain, D., Thor, D., Torres, A., Villalonga, B., White, T., Woo, B. W. K., Xing, C., Yoo, J., Zalcman, A., Zhang, Y., Bacon, D., Boixo, S., Chen, Y., Hilton, J., Kelly, J., Lucero, E., Megrant, A., Smelyanskiy, V., Gogolin, C., Rubin, N. C.

“…An important measure of the development of quantum computing platforms has been the simulation of increasingly complex physical systems. Before fault-tolerant…”
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Evaluation of Xa inhibitors as potential inhibitors of the SARS-CoV-2 Mpro protease by Papaj, Katarzyna, Spychalska, Patrycja, Kapica, Patryk, Fischer, André, Nowak, Jakub, Bzówka, Maria, Sellner, Manuel, Lill, Markus A, Smieško, Martin, Góra, Artur

“…Based on previous large-scale in silico screening several factor Xa inhibitors were proposed to potentially inhibit SARS-CoV-2 Mpro. In addition to their known…”
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Integrating structure-based and ligand-based approaches for computational drug design by Wilson, Gregory L, Lill, Markus A

“…Methods utilized in computer-aided drug design can be classified into two major categories: structure based and ligand based, using information on the…”
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Long-chain carboxychromanols, metabolites of vitamin E, are potent inhibitors of cyclooxygenases by Jiang, Qing, Yin, Xinmin, Lill, Markus A, Danielson, Matthew L, Freiser, Helene, Huang, Jianjie

“…Cyclooxygenase (COX-1/COX-2)-catalyzed eicosanoid formation plays a key role in inflammation-associated diseases. Natural forms of vitamin E are recently shown…”
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Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR by Ekins, Sean, Kortagere, Sandhya, Iyer, Manisha, Reschly, Erica J, Lill, Markus A, Redinbo, Matthew R, Krasowski, Matthew D

“…Transcriptional regulation of some genes involved in xenobiotic detoxification and apoptosis is performed via the human pregnane X receptor (PXR) which in turn…”
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Combining Protein Modeling and 6D-QSAR. Simulating the Binding of Structurally Diverse Ligands to the Estrogen Receptor by Vedani, Angelo, Dobler, Max, Lill, Markus A

“…We present a concept for the in silico simulation of adverse effects triggered by drugs and chemicals. The underlying philosophy combines flexible docking…”
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Efficient virtual high-content screening using a distance-aware transformer model by Sellner, Manuel S., Mahmoud, Amr H., Lill, Markus A.

“…Molecular similarity search is an often-used method in drug discovery, especially in virtual screening studies. While simple one- or two-dimensional similarity…”
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Fabricación de cal en horno rotatorio; mejora de la calidad y aumento de la productividad by Lill, A. A.

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Exploring the Potential of Protein-Based Pharmacophore Models in Ligand Pose Prediction and Ranking by Hu, Bingjie, Lill, Markus A

“…Protein-based pharmacophore models derived from protein binding site atoms without the inclusion of any ligand information have become more popular in virtual…”
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Rubiscolins are naturally occurring G protein-biased delta opioid receptor peptides by Cassell, Robert J., Mores, Kendall L., Zerfas, Breanna L., Mahmoud, Amr H., Lill, Markus A., Trader, Darci J., van Rijn, Richard M.

“…•Rubiscolin–5 and –6 are naturally occurring peptides.•Rubiscolin–5 and –6 bind to δ opioid receptors.•Rubiscolin–5 and –6 activate G-protein signaling at δ…”
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Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning by Mahmoud, Amr H., Masters, Matthew R., Yang, Ying, Lill, Markus A.

“…Accurate and efficient prediction of protein-ligand interactions has been a long-lasting dream of practitioners in drug discovery. The insufficient treatment…”
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Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2 by Fischer, André, Sellner, Manuel, Mitusińska, Karolina, Bzówka, Maria, Lill, Markus A, Góra, Artur, Smieško, Martin

“…The pandemic of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) poses a serious global health threat. Since no specific therapeutics are…”
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Prediction of molecular field points using SE(3)-transformer model by Hinz, Florian B, Mahmoud, Amr H, Lill, Markus A

“…Due to their computational efficiency, 2D fingerprints are typically used in similarity-based high-content screening. The interaction of a ligand with its…”
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Ensemble generation and the influence of protein flexibility on geometric tunnel prediction in cytochrome P450 enzymes by Kingsley, Laura J, Lill, Markus A

“…Computational prediction of ligand entry and egress paths in proteins has become an emerging topic in computational biology and has proven useful in fields…”
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Estimation of distal radius failure load with micro-finite element analysis models based on three-dimensional peripheral quantitative computed tomography images by Pistoia, W, van Rietbergen, B, Lochmüller, E.-M, Lill, C.A, Eckstein, F, Rüegsegger, P

“…There is increasing evidence that, in addition to bone mass, bone microarchitecture and its mechanical load distribution are important factors for the…”
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