Accelrys

Accelrys contains several special types of chirahty aimotations among those are annotations - no-chirality, - chirahty R or S, - pseudo atoms PSEUDO R and PSEUDO S. Accelrys as an expert software package can offer multiple methods to model the chiral recognition, see Ref. [46]. 

The S-isomer interacts more strongly than fhe R-isomer because the orientation of the phenyl group attached to fhe chiral carbon allows closer contact wifh fhe host. Monte Carlo docking simulations would be useful for the prediction of fhe chiral recognition abihty of P-cyclodextrins. 

Accelrys is a computational science company that develops and delivers scientific software applications and services to solve R D problems. They provide simulation and informatics software as well as a computational portfolio that combines modeling and visualization software to predict properties and interpret the behavior of molecules and materials and services. They adhere to an open, component-based software platform that can run across the network on Windows, Linux, or UNIX servers. 

generation of multiple conformations with extensive coverage of conformational space 

shape-based three-dimensional database searching 

automated generation of pharmacophore hypotheses based on structure activity relationship (SAR) data. 

The following modules allow the user to access a broad range of drug discovery information including Catalyst/COMPARE, Catalyst/VISU-ALIZER, Catalyst/SHAPE, and ConFirm. 

Acceliys Draw 4.1 enables scientists to draw and edit complex molecules, chemical reactions, and biological sequences with ease, facihtating the collaborative 

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Early implementations of the CIP rules for computer detection and specification of chirality were described for the LHASA [105], CHIRON [106], and CACTVS [107] software packages. Recently, several commercial molecular editors and visualizers (e.g., CambridgeSoft s ChemOffice, ACD s I-Lab, Accelrys WebLab, and MDL s AutoNom) have also implemented the CIP rules. 

The PEOE procedure has been incorporated into practically ah molecular modeling packages, e.g., SYBYL of Tripos and Catalyst of Accelrys, because of its high speed and the quality of the charge values obtained. 

LigandFit (Accelrys) Monte Carlo empirical score... 

Synthia software module, Accelrys (formerly Molecular Simulations Inc.). 

There are two commercially available expert systems that rely on a statistical approach TOPKAT, which was developed by Health Designs Inc. but is now owned by Accelrys [18], and CASE/MultiCASE, developed at Case Western University [31]. 

David J. Edwards, Accelrys Inc, 10188 Telesis Court, Suite 100, San Diego, CA 92121, USA. (dje accelrys.com). 

Materials Studio Getting Started, Accelrys Inc., San Diego (2002)... 

We want to thank Alex Avdeef for supply with an updated log P database. Thanks are also due to Pranas Japertas (Pharma Algorithms, Canada) for calculating the test set with AB/LogP and to Remy Hoffmann (Accelrys, Prance) for doing such calculations with ALOGP98. 

VLOGP (v 3.1) model from the Toxicity Predicfion (TOPKAT) protocol in Discovery Studio 1.7, http //www. accelrys.com /products /topkat. 

The genesis of in silico oral bioavailability predictions can be traced back to Lip-inski s Rule of Five and others qualitative attempts to describe drug-like molecules [13-15]. These processes are useful primarily as a qualitative tool in the early stage library design and in the candidate selection. Despite its large number of falsepositive results, Lipinski s Rule of Five has come into wide use as a qualitative tool to help the chemist design bioavailable compounds. It was concluded that compounds are most likely to have poor absorption when the molecular weight is >500, the calculated octan-l-ol/water partition coefficient (c log P) is >5, the number of H-bond donors is >5, and the number of H-bond acceptors is >10. Computation of these properties is now available as an ADME (absorption, distribution, metabolism, excretion) screen in commercial software such as Tsar (from Accelrys). The rule-of-5 should be seen as a qualitative, rather than quantitative, predictor of absorption and permeability [16, 17]. 

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