Search Results - "Masek, Brian B."

Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas by Masek, Brian B, Baker, David S, Dorfman, Roman J, DuBrucq, Karen, Francis, Victoria C, Nagy, Stephan, Richey, Bree L, Soltanshahi, Farhad

“…We describe a “multistep reaction driven” evolutionary algorithm approach to de novo molecular design. Structures generated by the approach include a proposed…”
Get full text

Virtual Screening for R-Groups, including Predicted pIC50 Contributions, within Large Structural Databases, Using Topomer CoMFA by Cramer, Richard D, Cruz, Phillip, Stahl, Gunther, Curtiss, William C, Campbell, Brian, Masek, Brian B, Soltanshahi, Farhad

“…Multiple R-groups (monovalent fragments) are implicitly accessible within most of the molecular structures that populate large structural databases. R-group…”
Get full text

Naphtho[2,1-b][1,5] and [1,2-f][1,4]oxazocines as selective NK1 antagonists by OHNMACHT, Cyrus J, ALBERT, Jeffrey S, BERNSTEIN, Peter R, RUMSEY, William L, MASEK, Brian B, DEMBOFSKY, Bruce T, KOETHER, Gerard M, ANDISIK, Donald W, AHARONY, David

“…Previously we reported on the synthesis and properties of a series of highly potent piperidinyl 2-subsituted-3-cyano-1-naphthamide NK1 antagonists that…”
Get full text

NovoFLAP: A Ligand-Based De Novo Design Approach for the Generation of Medicinally Relevant Ideas by Damewood, James R, Lerman, Charles L, Masek, Brian B

“…NovoFLAP is a computer-aided de novo design tool that generates medicinally relevant ideas for ligand-based projects. The approach combines an evolutionary…”
Get full text

Sharing Chemical Information without Sharing Chemical Structure by Masek, Brian B, Shen, Lingling, Smith, Karl M, Pearlman, Robert S

“…Studies to assess the risks of revealing chemical structures by sharing various chemical descriptor data are presented. Descriptors examined include…”
Get full text

A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers by Dorfman, Roman J., Smith, Karl M., Masek, Brian B., Clark, Robert D.

“…This paper describes a new and efficient stochastic conformational sampling method for generating a range of low-energy molecule conformations. Sampling can be…”
Get full text

New nonpeptide angiotensin II receptor antagonists. 2. Synthesis, biological properties, and structure-activity relationships of 2-alkyl-4-(biphenylylmethoxy)quinoline derivatives by Bradbury, Robert H, Allott, Christopher P, Dennis, Michael, Fisher, Eric, Major, John S, Masek, Brian B, Oldham, Alec A, Pearce, Robert J, Rankine, Neil

“…A novel series of nonpeptidic angiotensin II (AII) receptor antagonists is reported, derived from linkage of the biphenylcarboxylic acid or biphenylyltetrazole…”
Get full text

Design and optimization of cyclized NK1 antagonists with controlled atropisomeric properties by Albert, Jeffrey S, Ohnmacht, Cyrus, Bernstein, Peter R, Rumsey, William L, Aharony, David, Masek, Brian B, Dembofsky, Bruce T, Koether, Gerard M, Potts, William, Evenden, John L

Get full text

Molecular shape comparison of angiotensin II receptor antagonists by Masek, Brian B, Merchant, Arshad, Matthew, James B

“…A new and powerful analytical method for comparing molecular shapes by optimizing the overlap of molecular volumes has been developed. This shape comparison…”
Get full text

Determining the conformations of organic macrocycles through a combination of Dale's rules, molecular mechanics, solid-state carbon-13 NMR and x-ray diffraction by Masek, Brian B, Santarsiero, Bernard D, Dougherty, Dennis A

Get full text

New nonpeptide angiotensin II receptor antagonists. 1. Synthesis, biological properties and structure-activity relationships of 2-alkylbenzimidazole derivatives by Thomas, Andrew P, Allott, Christopher P, Gibson, Keith H, Major, John S, Masek, Brian B, Oldham, Alec A, Ratcliffe, Arnold H, Roberts, David A, Russell, Simon T, Thomason, Douglas A

Get full text

N-Aryl-3,3,3-trifluoro-2-hydroxy-2-methylpropanamides:  KATP Potassium Channel Openers. Modifications on the Western Region by Ohnmacht, Cyrus J, Russell, Keith, Empfield, James R, Frank, Cathy A, Gibson, Keith H, Mayhugh, Daniel R, McLaren, Frances M, Shapiro, Howard S, Brown, Frederick J, Trainor, Diane A, Ceccarelli, Christopher, Lin, Margaret M, Masek, Brian B, Forst, Janet M, Harris, Robert J, Hulsizer, James M, Lewis, Joseph J, Silverman, Stuart M, Smith, Reed W, Warwick, Paul J, Kau, Sen T, Chun, Alexa L, Grant, Thomas L, Howe, Burton B, Li, Jack H, Trivedi, Shephali, Halterman, Tracy J, Yochim, Christopher, Dyroff, Martin C, Neilson, Kathleen L

Get full text

Design and optimization of cyclized NK 1 antagonists with controlled atropisomeric properties by Albert, Jeffrey S, Ohnmacht, Cyrus, Bernstein, Peter R, Rumsey, William L, Aharony, David, Masek, Brian B, Dembofsky, Bruce T, Koether, Gerard M, Potts, William, Evenden, John L

“…We have previously described a series of antagonists that showed high potency and selectivity for the NK 1 receptor. However, these compounds also had the…”
Get full text

Naphtho[2,1- b][1,5] and [1,2- f][1,4]oxazocines as selective NK 1 antagonists by Ohnmacht, Cyrus J., Albert, Jeffrey S., Bernstein, Peter R., Rumsey, William L., Masek, Brian B., Dembofsky, Bruce T., Koether, Gerard M., Andisik, Donald W., Aharony, David

“…A series of stepwise structural modifications of the NK 1-selective ZD4974 enabled further refinement of a previously reported NK 1 pharmacophore model…”
Get full text

New nonpeptide angiotensin II receptor antagonists. 1. Synthesis, biological properties, and structure-activity relationships of 2-alkyl benzimidazole derivatives by Thomas, A P, Allott, C P, Gibson, K H, Major, J S, Masek, B B, Oldham, A A, Ratcliffe, A H, Roberts, D A, Russell, S T, Thomason, D A

“…On the basis of an extension of the literature lead 1, a series of benzimidazoles have been synthesized and shown to be angiotensin II (AII) receptor…”
Get full text

Molecular skins: a new concept for quantitative shape matching of a protein with its small molecule mimics by Masek, B B, Merchant, A, Matthew, J B

“…A novel analytical method for comparing molecular shapes by optimizing the intersection of molecular "SKINS" has been developed. This method provides a…”
Get more information

N -Aryl-3,3,3-trifluoro-2-hydroxy-2-methylpropanamides:  K ATP Potassium Channel Openers. Modifications on the Western Region by Ohnmacht, Cyrus J., Russell, Keith, Empfield, James R., Frank, Cathy A., Gibson, Keith H., Mayhugh, Daniel R., McLaren, Frances M., Shapiro, Howard S., Brown, Frederick J., Trainor, Diane A., Ceccarelli, Christopher, Lin, Margaret M., Masek, Brian B., Forst, Janet M., Harris, Robert J., Hulsizer, James M., Lewis, Joseph J., Silverman, Stuart M., Smith, Reed W., Warwick, Paul J., Kau, Sen T., Chun, Alexa L., Grant, Thomas L., Howe, Burton B., Li, Jack H., Trivedi, Shephali, Halterman, Tracy J., Yochim, Christopher, Dyroff, Martin C., Kirkland, M., Neilson, Kathleen L.

Get full text

N -Aryl-3,3,3-trifluoro-2-hydroxy-2-methylpropanamides:  K ATP Potassium Channel Openers. Modifications on the Western Region by Ohnmacht, Cyrus J., Russell, Keith, Empfield, James R., Frank, Cathy A., Gibson, Keith H., Mayhugh, Daniel R., McLaren, Frances M., Shapiro, Howard S., Brown, Frederick J., Trainor, Diane A., Ceccarelli, Christopher, Lin, Margaret M., Masek, Brian B., Forst, Janet M., Harris, Robert J., Hulsizer, James M., Lewis, Joseph J., Silverman, Stuart M., Smith, Reed W., Warwick, Paul J., Kau, Sen T., Chun, Alexa L., Grant, Thomas L., Howe, Burton B., Li, Jack H., Trivedi, Shephali, Halterman, Tracy J., Yochim, Christopher, Dyroff, Martin C., M.Kirkland, and, Neilson, Kathleen L.

Get full text

DNMR and molecular mechanics studies of the enantiomerization of long-chain (1,5)-naphthalenophanes by Chang, Moon Ho, Masek, Brian B., Dougherty, Dennis A.

Get full text