Search Results - "Klon, Anthony E."

Machine learning algorithms for the prediction of hERG and CYP450 binding in drug development by Klon, Anthony E

“…The cost of developing new drugs is estimated at approximately $1 billion; the withdrawal of a marketed compound due to toxicity can result in serious…”
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SU11248 (sunitinib) directly inhibits the activity of mammalian 5'-AMP-activated protein kinase (AMPK) by Laderoute, Keith, Calaoagan, Joy M., Madrid, Peter B., Klon, Anthony E., Ehrlich, Paula J.

“…  AMPK has been termed the fuel sensor of mammalian cells because it directly responds to the depletion of the fuel molecule ATP. In previous work, we found…”
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Double Belt Structure of Discoidal High Density Lipoproteins: Molecular Basis for Size Heterogeneity by Li, Ling, Chen, Jianguo, Mishra, Vinod K., Kurtz, Jennifer A., Cao, Dongfeng, Klon, Anthony E., Harvey, Stephen C., Anantharamaiah, G.M., Segrest, Jere P.

“…We recently proposed an all-atom model for apolipoprotein (apo) A-I in discoidal high-density lipoprotein in which two monomers form stacked antiparallel…”
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Improved Naïve Bayesian Modeling of Numerical Data for Absorption, Distribution, Metabolism and Excretion (ADME) Property Prediction by Klon, Anthony E, Lowrie, Jeffrey F, Diller, David J

“…We have implemented a naïve Bayesian classifier which models continuous numerical data using a Gaussian distribution. Several cases of interest in the area of…”
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Freely available software programs for drug discovery by Klon, Anthony E

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Small molecule chemokine mimetics suggest a molecular basis for the observation that CXCL10 and CXCL11 are allosteric ligands of CXCR3 by Nedjai, Belinda, Li, Hubert, Stroke, Ilana L, Wise, Emma L, Webb, Maria L, Merritt, J Robert, Henderson, Ian, Klon, Anthony E, Cole, Andrew G, Horuk, Richard, Vaidehi, Nagarajan, Pease, James E

“…BACKGROUND AND PURPOSE The chemokine receptor CXCR3 directs migration of T‐cells in response to the ligands CXCL9/Mig, CXCL10/IP‐10 and CXCL11/I‐TAC. Both…”
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Bayesian modeling in virtual high throughput screening by Klon, Anthony E

“…Naïve Bayesian classifiers are a relatively recent addition to the arsenal of tools available to computational chemists. These classifiers fall into a class of…”
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The rational design of a novel potent analogue of the 5′-AMP-activated protein kinase inhibitor compound C with improved selectivity and cellular activity by Machrouhi, Fouzia, Ouhamou, Nouara, Laderoute, Keith, Calaoagan, Joy, Bukhtiyarova, Marina, Ehrlich, Paula J., Klon, Anthony E.

“…We have designed and synthesized analogues of compound C, a non-specific inhibitor of 5′-AMP-activated protein kinase (AMPK), using a computational…”
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Computational approach to de novo discovery of fragment binding for novel protein states by Konteatis, Zenon D, Klon, Anthony E, Zou, Jinming, Meshkat, Siavash

“…In silico fragment-based drug discovery has become an integral component of the new fragment-based approach that has evolved over the past decade. Protein…”
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Finding More Needles in the Haystack:  A Simple and Efficient Method for Improving High-Throughput Docking Results by Klon, Anthony E, Glick, Meir, Thoma, Mathis, Acklin, Pierre, Davies, John W

“…The technology underpinning high-throughput docking (HTD) has developed over the past few years to where it has become a vital tool in modern drug discovery…”
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A Detailed Molecular Belt Model for Apolipoprotein A-I in Discoidal High Density Lipoprotein by Segrest, Jere P., Jones, Martin K., Klon, Anthony E., Sheldahl, Christopher J., Hellinger, Matthew, De Loof, Hans, Harvey, Stephen C.

“…Apolipoprotein A-I (apoA-I) is the principal protein of high density lipoprotein particles (HDL). ApoA-I contains a globular N-terminal domain (residues 1–43)…”
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Combination of a Naive Bayes Classifier with Consensus Scoring Improves Enrichment of High-Throughput Docking Results by Klon, Anthony E, Glick, Meir, Davies, John W

“…We have previously shown that a machine learning technique can improve the enrichment of high-throughput docking (HTD) results. In the previous cases studied,…”
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Transplant−Insert−Constrain−Relax−Assemble (TICRA): Protein−Ligand Complex Structure Modeling and Application to Kinases by Meshkat, Siavash, Klon, Anthony E, Zou, Jinming, Wiseman, Jeffrey S, Konteatis, Zenon

“…We introduce TICRA (transplant−insert−constrain−relax−assemble), a method for modeling the structure of unknown protein−ligand complexes using the X-ray…”
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Library Fingerprints:  A Novel Approach to the Screening of Virtual Libraries by Klon, Anthony E, Diller, David J

“…We propose a novel method to prioritize libraries for combinatorial synthesis and high-throughput screening that assesses the viability of a particular library…”
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Application of Machine Learning To Improve the Results of High-Throughput Docking Against the HIV-1 Protease by Klon, Anthony E, Glick, Meir, Davies, John W

“…We have previously reported that the application of a Laplacian-modified naïve Bayesian (NB) classifier may be used to improve the ranking of known inhibitors…”
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Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments by Anghelescu, Andrei V, DeLisle, Robert K, Lowrie, Jeffrey F, Klon, Anthony E, Xie, Xiaoming, Diller, David J

“…We describe and demonstrate a method for the simultaneous, fully flexible alignment of multiple molecules with a common biological activity. The key aspect of…”
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Enrichment of extremely noisy high-throughput screening data using a naïve Bayes classifier by Glick, Meir, Klon, Anthony E, Acklin, Pierre, Davies, John W

“…The noise level of a high-throughput screening (HTS) experiment depends on various factors such as the quality and robustness of the assay itself and the…”
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Molecular Dynamics Simulations on Discoidal HDL Particles Suggest a Mechanism for Rotation in the Apo A-I Belt Model by Klon, Anthony E, Segrest, Jere P, Harvey, Stephen C

“…Apolipoprotein A-I (apo A-I) is the major protein component of high-density lipoprotein (HDL) particles. Elevated levels of HDL in the bloodstream have been…”
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Atomic Structures of Human Dihydrofolate Reductase Complexed with NADPH and Two Lipophilic Antifolates at 1.09 Å and 1.05 Å Resolution by Klon, Anthony E., Héroux, Annie, Ross, Larry J., Pathak, Vibha, Johnson, Cheryl A., Piper, James R., Borhani, David W.

“…The crystal structures of two human dihydrofolate reductase (hDHFR) ternary complexes, each with bound NADPH cofactor and a lipophilic antifolate inhibitor,…”
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Comparative Models for Human Apolipoprotein A-I Bound to Lipid in Discoidal High-Density Lipoprotein Particles by Klon, Anthony E, Segrest, Jere P, Harvey, Stephen C

“…We have constructed a series of models for apolipoprotein A-I (apo A-I) bound to discoidal high-density lipoprotein (HDL) particles, based upon the molecular…”
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