Search Results - "Brown, Scott P"

Rapid Estimation of Relative Protein−Ligand Binding Affinities Using a High-Throughput Version of MM-PBSA by Brown, Scott P, Muchmore, Steven W

“…By employing a modified protocol of the Molecular Mechanics with Poisson−Boltzmann Surface Area (MM-PBSA) methodology we substantially decrease the required…”
Get full text

Novel human D-amino acid oxidase inhibitors stabilize an active-site lid-open conformation by Terry-Lorenzo, Ryan T, Chun, Lawrence E, Brown, Scott P, Heffernan, Michele L R, Fang, Q Kevin, Orsini, Michael A, Pollegioni, Loredano, Hardy, Larry W, Spear, Kerry L, Large, Thomas H

“…The NMDAR (N-methyl-D-aspartate receptor) is a central regulator of synaptic plasticity and learning and memory. hDAAO (human D-amino acid oxidase) indirectly…”
Get full text

POSIT: Flexible Shape-Guided Docking For Pose Prediction by Kelley, Brian P, Brown, Scott P, Warren, Gregory L, Muchmore, Steven W

“…We present a new approach to structure-based drug design (POSIT) rigorously built on the simple concept that pose prediction is intimately coupled to the…”
Get full text

Effects of Conformational Dynamics on Predicted Protein Druggability by Brown, Scott P., Hajduk, Philip J.

“…Drug targeting: The incorporation of protein binding‐pocket fluctuations into the calculation of protein druggability improves the agreement between…”
Get full text

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis by Struble, Thomas J, Alvarez, Juan C, Brown, Scott P, Chytil, Milan, Cisar, Justin, DesJarlais, Renee L, Engkvist, Ola, Frank, Scott A, Greve, Daniel R, Griffin, Daniel J, Hou, Xinjun, Johannes, Jeffrey W, Kreatsoulas, Constantine, Lahue, Brian, Mathea, Miriam, Mogk, Georg, Nicolaou, Christos A, Palmer, Andrew D, Price, Daniel J, Robinson, Richard I, Salentin, Sebastian, Xing, Li, Jaakkola, Tommi, Green, William. H, Barzilay, Regina, Coley, Connor W, Jensen, Klavs F

“…Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there…”
Get full text

Molecular Shape and Medicinal Chemistry: A Perspective by Nicholls, Anthony, McGaughey, Georgia B, Sheridan, Robert P, Good, Andrew C, Warren, Gregory, Mathieu, Magali, Muchmore, Steven W, Brown, Scott P, Grant, J. Andrew, Haigh, James A, Nevins, Neysa, Jain, Ajay N, Kelley, Brian

“…The eight contributions here provide ample evidence that shape as a volume or as a surface is a vibrant and useful concept when applied to drug discovery. It…”
Get full text

Large-Scale Application of High-Throughput Molecular Mechanics with Poisson−Boltzmann Surface Area for Routine Physics-Based Scoring of Protein−Ligand Complexes by Brown, Scott P, Muchmore, Steven W

“…We apply a high-throughput formulation of the molecular mechanics with Poisson−Boltzmann surface area (htMM-PBSA) to estimate relative binding potencies on a…”
Get full text

Healthy skepticism: assessing realistic model performance by Brown, Scott P., Muchmore, Steven W., Hajduk, Philip J.

“…Although the development of computational models to aid drug discovery has become an integral part of pharmaceutical research, the application of these models…”
Get full text

The evolution of library design: crafting smart compound collections for phenotypic screens by Spear, Kerry L., Brown, Scott P.

“…The (re)emergence of phenotypic drug discovery has been marked by a growing interest in screening campaigns that utilize phenotypic assays. The key objectives…”
Get full text

Synthesis and Evaluation of Benzothiazole-Based Analogues as Novel, Potent, and Selective Fatty Acid Amide Hydrolase Inhibitors by Wang, Xueqing, Sarris, Katerina, Kage, Karen, Zhang, Di, Brown, Scott P, Kolasa, Teodozyi, Surowy, Carol, El Kouhen, Odile F, Muchmore, Steven W, Brioni, Jorge D, Stewart, Andrew O

“…High-throughput screening (HTS) identified benzothiazole analogue 3 as a potent fatty acid amide hydrolase (FAAH) inhibitor. Structure−activity relationship…”
Get full text

Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping by Muchmore, Steven W, Debe, Derek A, Metz, James T, Brown, Scott P, Martin, Yvonne C, Hajduk, Philip J

“…A wide variety of computational algorithms have been developed that strive to capture the chemical similarity between two compounds for use in virtual…”
Get full text

A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening by Swann, Steven L, Brown, Scott P, Muchmore, Steven W, Patel, Hetal, Merta, Philip, Locklear, John, Hajduk, Philip J

“…We present a probabilistic framework for interpreting structure-based virtual screening that returns a quantitative likelihood of observing bioactivity and can…”
Get full text

High-Throughput Calculation of Protein−Ligand Binding Affinities:  Modification and Adaptation of the MM-PBSA Protocol to Enterprise Grid Computing by Brown, Scott P, Muchmore, Steven W

“…We have developed a system for performing computations on an enterprise grid using a freely available package for grid computing that allows us to harvest…”
Get full text

Contrasting Disease and Nondisease Protein Aggregation by Molecular Simulation by Fawzi, Nicolas Lux, Yap, Eng-Hui, Okabe, Yuka, Kohlstedt, Kevin L, Brown, Scott P, Head-Gordon, Teresa

“…Protein aggregation can be defined as the sacrifice of stabilizing intrachain contacts of the functional state that are replaced with interchain contacts to…”
Get full text

Corrections to Large-Scale Application of High-Throughput Molecular Mechanics with Poisson−Boltzmann Surface Area for Routine Physics-Based Scoring of Protein−Ligand Complexes by Brown, Scott P, Muchmore, Steven W

Get full text

Prescribing flexibility through prescription compounding by Brown, Scott, PD

“…Compounding pharmacists are trained to work closely with health professionals to provide medications that are not commercially available. In the area of pain…”
Get full text

A tale of two gurus by Elieff, Eden, Brown, P. Scott

Get full text