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  • Neural computational prediction of oral drug absorption based on CODES 2D descriptors.

Neural computational prediction of oral drug absorption based on CODES 2D descriptors.

European journal of medicinal chemistry (2009-12-22)
A Guerra, N E Campillo, J A Páez
ABSTRACT

A neural model based on a numerical molecular representation using CODES program to predict oral absorption of any structure is described. This model predicts both high and low-absorbed compounds with a global accuracy level of 74%. CODES/ANN methodology shows promising utilities not only as a conventional in silico tool in high-throughput screening or improvement of absorption capabilities procedures but also the improvement of in vitro-in vivo correlation could be addressed.

MATERIALS
Product Number
Brand
Product Description

Supelco
Ciprofloxacin, VETRANAL®, analytical standard
Sigma-Aldrich
(S)-(+)-6-Methoxy-α-methyl-2-naphthaleneacetic acid, 98%
Supelco
Naproxen, VETRANAL®, analytical standard
Supelco
Dexamethasone, VETRANAL®, analytical standard
Sigma-Aldrich
Dexamethasone, tested according to Ph. Eur.
Supelco
Mettler-Toledo Calibration substance ME 18872, Caffeine, traceable to primary standards (LGC)
Sigma-Aldrich
Ciprofloxacin, ≥98% (HPLC)
Sigma-Aldrich
Dexamethasone, powder, γ-irradiated, BioXtra, suitable for cell culture, ≥80% (HPLC)
Sigma-Aldrich
Dexamethasone, meets USP testing specifications
Sigma-Aldrich
Ampicillin, anhydrous, 96.0-102.0% (anhydrous basis)
Sigma-Aldrich
Ofloxacin, fluoroquinolone antibiotic
Supelco
Tolbutamide, analytical standard
Supelco
Testosterone solution, 1.0 mg/mL in 1,2-dimethoxyethane, drug standard
Sigma-Aldrich
Ketoprofen, meets USP testing specifications
Sigma-Aldrich
Hydrochlorothiazide, crystalline
Sigma-Aldrich
Hydrochlorothiazide, meets USP testing specifications
Sigma-Aldrich
Caffeine, meets USP testing specifications, anhydrous
Sigma-Aldrich
D-Cycloserine, synthetic
Sigma-Aldrich
D-Cycloserine
Supelco
Antipyrine, analytical standard
Sigma-Aldrich
3,4-Dihydroxy-L-phenylalanine, ≥98% (TLC)
Sigma-Aldrich
Captopril, meets USP testing specifications
Sigma-Aldrich
Amoxicillin, 95.0-102.0% anhydrous basis
Sigma-Aldrich
Aspirin, meets USP testing specifications
Sigma-Aldrich
Acetaminophen, analytical standard
Sigma-Aldrich
Ketoprofen, ≥98% (TLC)
Sigma-Aldrich
Acetaminophen, meets USP testing specifications, 98.0-102.0%, powder
Sigma-Aldrich
Piroxicam, meets USP testing specifications
Sigma-Aldrich
6α-Methylprednisolone, ≥98%
Sigma-Aldrich
Nitrendipine, >95%, powder