Search Results - "Rao, Shashidhar N"

PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching by Dixon, Steven L., Smondyrev, Alexander M., Rao, Shashidhar N.

“…Pharmacophore modeling and 3D database searching are now recognized as integral components of lead discovery and lead optimization, and the continuing need for…”
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Validation Studies of the Site-Directed Docking Program LibDock by Rao, Shashidhar N, Head, Martha S, Kulkarni, Amit, LaLonde, Judith M

“…The performance of the site-features docking algorithm LibDock has been evaluated across eight GlaxoSmithKline targets as a follow-up to a broad validation…”
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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results by Dixon, Steven L, Smondyrev, Alexander M, Knoll, Eric H, Rao, Shashidhar N, Shaw, David E, Friesner, Richard A

“…We introduce PHASE, a highly flexible system for common pharmacophore identification and assessment, 3D QSAR model development, and 3D database creation and…”
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Experimental conformational energy maps of proteins and peptides by Balaji, Govardhan A., Nagendra, H. G., Balaji, Vitukudi N., Rao, Shashidhar N.

“…ABSTRACT We have presented an extensive analysis of the peptide backbone dihedral angles in the PDB structures and computed experimental Ramachandran plots for…”
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Tracking binding modes of 1,2,4-trisubstituted imidazolinone P38 MAP kinase and ERK-2 inhibitors by Rao, Shashidhar N.

“…[Display omitted] •Docked a series of 1,2,4-tri-substituted imidazolinone compounds into the ligand binding pockets of DFG-in and DFG-out p38 MAP Kinase and…”
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Comprehending renin inhibitor’s binding affinity using structure-based approaches by Subramanian, Govindan, Rao, Shashidhar N.

“…The performance of several structure-based design (SBD) approaches in predicting the binding affinity of diverse small molecule inhibitors co-crystallized to…”
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An integrated computational workflow for efficient and quantitative modeling of renin inhibitors by Subramanian, Govindan, Rao, Shashidhar N.

“…A new integrated computational workflow that couples the strength of the molecular overlay methods to achieve rapid and automated alignments along with 3D-QSAR…”
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TRPV1 antagonism by piperazinyl-aryl compounds: A Topomer-CoMFA study and its use in virtual screening for identification of novel antagonists by Kristam, Rajendra, Rao, Shashidhar N., D’Cruz, Anne Sudha, Mahadevan, Vijayalakshmi, Viswanadhan, Vellarkad N.

“…[Display omitted] •Topomer-CoMFA and CoMFA based 3D-QSAR models developed for piperazinyl-aryl TRPV1 antagonists.•Virtual screening performed using one…”
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Design, Synthesis, and Qualitative Structure–Activity Evaluations of Novel β-Secretase Inhibitors as Potential Alzheimer’s Drug Leads by Al-Tel, Taleb H, Semreen, Mohammad H, Al-Qawasmeh, Raed A, Schmidt, Marco F, El-Awadi, Raafat, Ardah, Mustafa, Zaarour, Rania, Rao, Shashidhar N, El-Agnaf, Omar

“…We have identified highly selective imidazopyridines armed with benzimidazol and/or arylimidazole as potent β-secretase inhibitors. The most effective and…”
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Molecular docking studies in factor XIa binding site by Balaji, Govardhan A., Balaji, Vitukudi N., Rao, Shashidhar N.

“…Factor XIa inhibitors have been identified to have potential as anticoagulants with robust efficacy and low bleeding risks. In light of their significance and…”
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Docking and 3-D QSAR studies on the binding of tetrahydropyrimid-2-one HIV-1 protease inhibitors by Rao, Shashidhar N., Balaji, Govardhan A., Balaji, Vitukudi N.

“…•Surflex-dock poses show greater observed propensity of hydrogen bonding with NH of Ile 150 compared to Glide poses.•The docking scores of Surflex-dock poses…”
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Rational Design and Synthesis of Potent Dibenzazepine Motifs as β-Secretase Inhibitors by Al-Tel, Taleb H, Al-Qawasmeh, Raed A, Schmidt, Marco F, Al-Aboudi, Amal, Rao, Shashidhar N, Sabri, Salim S, Voelter, Wolfgang

“…We have identified small-molecule dibenzazepine inhibitors of β-secretase (BACE1). These BACE1 inhibitors possess two key salient features. The first is a…”
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Potent in vitro and in vivo inhibitors of platelet aggregation based upon the Arg-Gly-Asp-Phe sequence of fibrinogen. A proposal on the nature of the binding interaction between the Arg-guanidine of RGDX mimetics and the platelet GP IIb-IIIa receptor by Zablocki, Jeffery A, Miyano, Masateru, Garland, Robert B, Pireh, Daisy, Schretzman, Lori, Rao, Shashidhar N, Lindmark, Richard J, Panzer-Knodle, Susan G, Nicholson, Nancy S

“…Peptide mimetics of the RGDF sequence in which Arg-Gly has been replaced with 5-(4-amidinophenyl)pentanoyl mimetic has led to a 1000-fold increase in…”
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Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin by Rao, Shashidhar N, Singh, U. Chandra, Bash, Paul A, Kollman, Peter A

“…Site-directed mutagenesis is a very powerful approach to altering the biological functions of proteins, the structural stability of proteins and the…”
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Conformational Studies Using Molecular Mechanics on Model Peptides with 1-Aminocycloalkane 1-Carboxylic Acid Residues by Rao, Shashidhar N, Chan, Ming Fai, Balaji, Vitukudi N

“…Peptides with conformationally restricted 1-aminocyclopropane-1-carboxylic acid (Acc3) moieties were previously shown to exhibit preference for γ-turn…”
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Prediction of organophosphorus acetylcholinesterase inhibition using three-dimensional quantitative structure-activity relationship (3D-QSAR) methods by EL YAZAL, Jamal, RAO, Shashidhar N, MEHL, Adrea, SLIKKER, William JR

“…Neurotoxic organophosphorous compounds are known to modulate their biological effects through the inhibition of a number of esterases including…”
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Protonated 3-fluoropiperidines: an unusual fluoro directing effect and a test for quantitative theories of solvation by Lankin, David C, Chandrakumar, Nizal S, Rao, Shashidhar N, Spangler, Dale P, Snyder, James P

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Partially Unified Multiple Property Recursive Partitioning (PUMP-RP) Analyses of Cyclooxygenase (COX) Inhibitors by Rao, Shashidhar N, Stockfisch, Thomas P

“…We have carried out partially unified multiple property recursive partitioning (PUMP-RP) analyses on a database of cyclooxygenase (COX) inhibitors, using CART…”
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An integrated computational workflow for efficient and quantitative modeling of renin inhibitors: Symposium-in-Print: Chemical Proteomics by SUBRAMANIAN, Govindan, RAO, Shashidhar N

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N-Substituted dibenzoxazepines as analgesic PGE2 antagonists by Hallinan, E. Ann, Hagen, Timothy J, Husa, Robert K, Tsymbalov, Sofya, Rao, Shashidhar N, vanHoeck, Jean Pierre, Rafferty, Michael F, Stapelfeld, Awilda, Savage, Michael A, Reichman, Melvin

“…8-Chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-acetylhydrazide (1, SC-19220) has been previously reported by us and others to be a PGE2…”
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