Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Simulation Plus, Inc

A S+logP Simulations Plus Inc., USA http //www.simulations-plus.com 2D 89... [Pg.396]

All the descriptors and properties necessary to calculate J-Alert are generated by the software program QMPRPlus (Simulations Plus, Inc.). The current set of QMPRPlus computational models for biopharmaceutical properties is listed below ... [Pg.423]

GastroPlus, Simulations Plus, Inc., http //www.simulations-plus.com Pathway Prism, Physiome Sciences, Inc., http //www.physiome.com Physiolab, Entelos, Inc., http //www.entelos.com/... [Pg.360]

Simulations Plus, Inc., 1220 W Avenue J, Lancaster, CA 93534, USA S BIO Pte Ltd, 1 Science Park Road, 05-09 The Capricorn, Singapore Science Park 2, Singapore 117528... [Pg.336]

Many thousands of descriptor types have been developed over the years of chemical research. This short review is not intended to summarize these efforts in detail. Todeschini and Consonni have already provided a reference book for this purpose. Commercial and academic software for generating molecular descriptors has proliferated over the recent years. Todeschini s book lists software packages known in the year 2000. Speed of calculation, descriptor quality and diversity should be considered in selecting software. For example, absorption, distribution, metabolism, excretion, toxicity (ADMET) Predictor (Simulations Plus, Inc.) works at a rate of 250,000 molecules per horn calculating 272 molecular and 44 atomic descriptors in the following categories ... [Pg.365]

Figure 17.1 Correlation of rank order for ADMET Risk and human intestinal absorption (H IA%). The ADMET Risk score ranged from 0 to 5, with 5 being compounds with the greatest risk of having poor ADMET properties. Within a single ADMET Risk number, the compounds were ranked according to ascending estimated human jejunal permeability (ADMET Predictor, Simulations Plus, Inc.). Spearman rank correlation coefficient was 0.7 (pcO.OOl). Figure 17.1 Correlation of rank order for ADMET Risk and human intestinal absorption (H IA%). The ADMET Risk score ranged from 0 to 5, with 5 being compounds with the greatest risk of having poor ADMET properties. Within a single ADMET Risk number, the compounds were ranked according to ascending estimated human jejunal permeability (ADMET Predictor, Simulations Plus, Inc.). Spearman rank correlation coefficient was 0.7 (pcO.OOl).
The DSSTox web site also provides a database for Salmonella mutagenicity with 506 molecules approximately half of which are designated as positive for mutagenicity [57]. In addition, Simulations Plus, Inc., has a database with approximately 5000 molecules that covers 10 strains of bacterial mutagenesis. [Pg.474]

Souree ACD/ Labs Simulations Plus, Inc. Multicase Inc. Lhasa Ltd. GeneX- plain GeneX- plain Optib- rium. Ltd. Accelerys... [Pg.341]

There are many log P/log D QSAR models (Knaak et al. 2008) published in the literature. The key to using the mechanistic (Poulin and Theil 2000, 2000a, b) approach to determining partition coefficients is the selection of a logPAogD model that adequately predicts values for the 15 pyrethroids targeted in this review, and their metabolites (ionized and nonionized species). Simulations Plus, Inc. (Lancaster, CA) uses built-in equations or data bases in GastroPlus to provide log P/log D values. On the basis of the findings in a carbamate review (Knaak et al. 2008), ACD Log D... [Pg.33]

Rodgers et al. (2005,2007) and Rodgers and Rowland (2006,2007) incorporated drug ionization and the interaction of strong bases with acidic phospholipids in calculating partition coefficients (K ) for dmgs, where Kp = Kp x / . The basic equation for the calculation of unbound tissue-plasma partition coefficient, Kp, is shown in (24) as it has been rewritten by Simulations-Plus, Inc., Lancaster, CA in their GastroPlus user manual (version 6.0). [Pg.40]

Predicted values, ADMET Predictor version 5.5, Simulations-Plus, Inc. Accmding to ADMET Predictor none of the pyiethroids were substrates of CYP 1A2... [Pg.70]

Boatman RJ, Knaak JB (2001) Ethers of ethylene glycol and derivatives. In Bingham E, Cohrsson B, Powell CH (eds) Patty s toxicology (5th ed). Wiley, NY, NY Bolger MB (2010) Simulations-Plus, Inc., Lancaster, CA. Memo to Kurt Enslein, Enslein Research, Rochester, NY. [Pg.100]

GastroPlus Users Manual (2008) version 6.0, Simulations-Plus, Inc., Lancaster, CA Gaughan LC, Unai T, Casida JE (1977) Permethrin metabolism in rats. J Agric Food Chem 25 9-17... [Pg.103]

Simulations/Plus ADMET Predictor Simulations Plus Inc. www. simulations-plus.com Lancaster, CA. [Pg.102]

See other pages where Simulation Plus, Inc is mentioned: [Pg.428]    [Pg.224]    [Pg.229]    [Pg.229]    [Pg.364]    [Pg.220]    [Pg.290]    [Pg.106]    [Pg.291]    [Pg.341]    [Pg.290]    [Pg.353]    [Pg.355]    [Pg.66]    [Pg.73]   


SEARCH



Simulations Plus

© 2024 chempedia.info