Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
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N-(4-(4-(2,3-dichloro- or 2-methoxyphenyl)piperazin-1-yl)butyl)heterobiarylcarboxamides with functionalized linking chains as high affinity and enantioselective D3 receptor antagonistsThe supramolecular chemistry of lipid oxidation and antioxidation in bulk oilsNon-systemic drugs: a critical reviewUserscripts for the life sciencesRecent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and BioinformaticsA Survey of Quantitative Descriptions of Molecular StructureStructuprint: a scalable and extensible tool for two-dimensional representation of protein surfaces.Applying medicinal chemistry strategies to understand odorant discrimination.Minimal Pharmacophoric Elements and Fragment Hopping, an Approach Directed at Molecular Diversity and Isozyme Selectivity. Design of Selective Neuronal Nitric Oxide Synthase InhibitorsOne Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual ScreeningZINC--a free database of commercially available compounds for virtual screeningAminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: SAR and Structural CharacterizationExploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine DerivativesStructure-Guided Evolution of Potent and Selective CHK1 Inhibitors through Scaffold MorphingFragment-based screening maps inhibitor interactions in the ATP-binding site of checkpoint kinase 2Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributionsQuantitative estimation of pesticide-likeness for agrochemical discoveryChEMBL: a large-scale bioactivity database for drug discoveryMFPPI – Multi FASTA ProtParam InterfaceProton pump inhibitors inhibit metformin uptake by organic cation transporters (OCTs)Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical informationPharmacophore modeling and virtual screening for the discovery of new type 4 cAMP phosphodiesterase (PDE4) inhibitorsDesign and synthesis of a library of lead-like 2,4-bisheterocyclic substituted thiophenes as selective Dyrk/Clk inhibitorsApplication of RNAi to Genomic Drug Target Validation in SchistosomesBioPPSy: An Open-Source Platform for QSAR/QSPR AnalysisAntioxidant Properties of Kynurenines: Density Functional Theory CalculationsMapping small molecule binding data to structural domainsDefining desirable central nervous system drug space through the alignment of molecular properties, in vitro ADME, and safety attributesStructure-activity relationships study of mTOR kinase inhibition using QSAR and structure-based drug design approachesA BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small MoleculesEco-friendly synthesis, physicochemical studies, biological assay and molecular docking of steroidal oxime-ethersIUPHAR-DB: new receptors and tools for easy searching and visualization of pharmacological dataStructural determinants of Tau aggregation inhibitor potencySynthesis and structure-activity relationships of tyrosine-based inhibitors of autotaxin (ATX).Label free fragment screening using surface plasmon resonance as a tool for fragment finding - analyzing parkin, a difficult CNS targetA fingerprint pair analysis of hERG inhibition dataComputation of the physio-chemical properties and data mining of large molecular collections.Gelation of Fmoc-diphenylalanine is a first order phase transition.Diversity-oriented synthesis: exploring the intersections between chemistry and biology.Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit.
P2860
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P2860
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
description
2000 nî lūn-bûn
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2000 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
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2000 թվականի հոտեմբերին հրատարակված գիտական հոդված
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2000年の論文
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2000年論文
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2000年論文
@zh-hant
2000年論文
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2000年論文
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2000年論文
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2000年论文
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name
Fast Calculation of Molecular ...... n of Drug Transport Properties
@ast
Fast Calculation of Molecular ...... n of Drug Transport Properties
@en
type
label
Fast Calculation of Molecular ...... n of Drug Transport Properties
@ast
Fast Calculation of Molecular ...... n of Drug Transport Properties
@en
prefLabel
Fast Calculation of Molecular ...... n of Drug Transport Properties
@ast
Fast Calculation of Molecular ...... n of Drug Transport Properties
@en
P921
P3181
P356
P1476
Fast Calculation of Molecular ...... n of Drug Transport Properties
@en
P2093
Bernhard Rohde
Paul Selzer
P304
P3181
P356
10.1021/JM000942E
P407
P50
P577
2000-10-01T00:00:00Z