- 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
PMID20022146
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
Chloroform solution, suitable for NMR (reference standard), 20% in acetone-d6 (99.9 atom % D), NMR tube size 5 mm × 8 in.
Sigma-Aldrich
Chloroform solution, suitable for NMR (reference standard), 50% in acetone-d6 (99.9 atom % D), chromium(III) acetylacetonate 0.2 %
Sigma-Aldrich
Chloroform solution, suitable for NMR (reference standard), 3% in acetone-d6 (99.9 atom % D)
Sigma-Aldrich
Salicylic acid, meets analytical specification of Ph. Eur., BP, USP, 99.5-100.5% (calc. to the dried substance)
Sigma-Aldrich
Nicotinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, ≥98%