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Knowledge-Based, Central Nervous System (CNS) Lead Selection and Lead Optimization for CNS Drug DiscoveryAdvances in structure elucidation of small molecules using mass spectrometryLet's not forget tautomers.Simulation of the pharmacokinetics of bisoprolol in healthy adults and patients with impaired renal function using whole-body physiologically based pharmacokinetic modeling.Graphical analysis of pH-dependent properties of proteins predicted using PROPKA.Intrinsic pKa values of 3'-N-α-l-aminoacyl-3'-aminodeoxyadenosines determined by pH dependent 1H NMR in H2O.Consistent estimation of Gibbs energy using component contributionsPrediction of Pharmacokinetics and Penetration of Moxifloxacin in Human with Intra-Abdominal Infection Based on Extrapolated PBPK ModelDissecting amelogenin protein nanospheres: characterization of metastable oligomers.Calculation of pK(a) in proteins with the microenvironment modulated-screened coulomb potentialPredicting pKa values from EEM atomic charges.Identifying residues that cause pH-dependent reduction potentials.How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?The significance of acid/base properties in drug discoveryRigorous incorporation of tautomers, ionization species, and different binding modes into ligand-based and receptor-based 3D-QSAR methods.Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review.Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.Predicting pKa Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths.Prediction of the pharmacokinetics and tissue distribution of levofloxacin in humans based on an extrapolated PBPK model.Multi-task learning for pKa prediction.Prediction of polar surface area of drug molecules: a QSPR approach.Linear free-energy relationships between a single gas-phase ab initio equilibrium bond length and experimental pKa values in aqueous solution.pK(a) modelling and prediction of drug molecules through GA-KPLS and L-M ANN.A pH-dependent computational approach to the effect of mutations on protein stability.QSPR designer – a program to design and evaluate QSPR models. Case study on pKa prediction.Six global and local QSPR models of aqueous solubility at pH = 7.4 based on structural similarity and physicochemical descriptors.CNS Multiparameter Optimization Approach: Is it in Accordance with Occam's Razor Principle?pKa prediction for acidic phosphorus-containing compounds using multiple linear regression with computational descriptors.6-Methyluracil Derivatives as Bifunctional Acetylcholinesterase Inhibitors for the Treatment of Alzheimer's Disease.Exploring conformational changes coupled to ionization states using a hybrid Rosetta-MCCE protocol.pKa prediction from an ab initio bond length: part 2--phenols.A parameterized, continuum electrostatic model for predicting protein pKa values.Opioid receptor signaling, analgesic and side effects induced by a computationally designed pH-dependent agonist.Estimation of Acid Dissociation Constants Using Graph Kernels
P2860
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P2860
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on September 2009
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
Predicting pKa.
@en
Predicting pKa.
@nl
type
label
Predicting pKa.
@en
Predicting pKa.
@nl
prefLabel
Predicting pKa.
@en
Predicting pKa.
@nl
P356
P1476
Predicting pKa.
@en
P2093
Adam C Lee
Gordon M Crippen
P304
P356
10.1021/CI900209W
P577
2009-09-01T00:00:00Z