Search Results - "Wolohan, Philippa R N"

GALAHAD: 1. pharmacophore identification by hypermolecular alignment of ligands in 3D by Richmond, Nicola J, Abrams, Charlene A, Wolohan, Philippa R N, Abrahamian, Edmond, Willett, Peter, Clark, Robert D

“…Alignment of multiple ligands based on shared pharmacophoric and pharmacosteric features is a long-recognized challenge in drug discovery and development. This…”
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Parameterization and Conformational Sampling Effects in Pharmacophore Multiplet Searching by Fox, Peter C, Wolohan, Philippa R. N, Abrahamian, Edmond, Clark, Robert D

“…Pharmacophore patterns in ligands can be effectively characterized in terms of their constituent pharmacophore multiplets. Bitsets (fingerprints) encoding…”
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Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial Chemistry by Wolohan, Philippa R. N, Akella, Lakshmi B, Dorfman, Roman J, Nell, Peter G, Mundt, Stefan M, Clark, Robert D

“…Combinatorial chemistry and high-throughput screening technologies produce huge amounts of data on a regular basis. Sieving through these libraries of…”
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The Effects of Biasing Torsional Mutations in a Conformational GA by Strizhev, Alex, Abrahamian, Edmond J, Choi, Sun, Leonard, Joseph M, Wolohan, Philippa R. N, Clark, Robert D

“…This paper describes the effects of incorporating torsional bias into a conformational Genetic Algorithm (GA) such as that found in the GASP program. Several…”
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Highly flexible ligand binding pocket of ecdysone receptor: a single amino acid change leads to discrimination between two groups of nonsteroidal ecdysone agonists by Kumar, Mohan B, Potter, David W, Hormann, Robert E, Edwards, Angela, Tice, Colin M, Smith, Howard C, Dipietro, Martha A, Polley, Mitch, Lawless, Michael, Wolohan, Philippa R N, Kethidi, Damodhar R, Palli, Subba R

“…The insect steroid hormone 20-hydroxyecdysone works through a ligand-activated nuclear receptor, the ecdysone receptor (EcR), which plays critical roles in…”
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Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA by Wolohan, Philippa R N, Clark, Robert D

“…We have developed a method that combines molecular interaction fields with soft independent modeling of class analogy (SIMCA) to predict pharmacokinetic drug…”
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Modelling in vitro hepatotoxicity using molecular interaction fields and SIMCA by Clark, Robert D, Wolohan, Philippa R.N, Hodgkin, Edward E, Kelly, James H, Sussman, Norman L

“…There is currently a great deal of interest in creating computational tools for predicting the pharmacological properties of drug development candidates,…”
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Molecular design and bioavailability by Clark, Robert D, Wolohan, Philippa R N

“…A "snapshot" of current medicinal chemistry work on bioavailability is drawn from issues of J. Med. Chem. covering the time period between September 2001 and…”
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Highly Flexible Ligand Binding Pocket of Ecdysone Receptor by Kumar, Mohan B., Potter, David W., Hormann, Robert E., Edwards, Angela, Tice, Colin M., Smith, Howard C., Dipietro, Martha A., Polley, Mitch, Lawless, Michael, Wolohan, Philippa R.N., Kethidi, Damodhar R., Palli, Subba R.

“…The insect steroid hormone 20-hydroxyecdysone works through a ligand-activated nuclear receptor, the ecdysone receptor (EcR), which plays critical roles in…”
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