| scholarly article | Q13442814 |
| P2093 | author name string | Ronald M A Knegtel | |
| Luca Settimo | |||
| Krista Bellman | |||
| P2860 | cites work | PubChem: Integrated Platform of Small Molecules and Biological Activities | Q28111978 |
| A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases | Q28140411 | ||
| Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties | Q28842810 | ||
| The pK(a) Distribution of Drugs: Application to Drug Discovery | Q30490660 | ||
| Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data | Q30697908 | ||
| Prediction of human volume of distribution values for neutral and basic drugs. 2. Extended data set and leave-class-out statistics | Q30906658 | ||
| The impact of drug-induced QT interval prolongation on drug discovery and development | Q34201433 | ||
| Medicinal chemistry of hERG optimizations: Highlights and hang-ups | Q36567756 | ||
| Predicting and tuning physicochemical properties in lead optimization: amine basicities | Q36832456 | ||
| Predicting pKa. | Q37585236 | ||
| The pharmacokinetics of antiarrhythmic agents in pregnancy and lactation | Q39658309 | ||
| Loss of antagonistic activity of tamoxifen by replacement of one N-methyl of its side chain by fluorinated residues | Q40251154 | ||
| Use of physicochemical calculation of pKa and CLogP to predict phospholipidosis-inducing potential: a case study with structurally related piperazines | Q40565999 | ||
| Kinetics of distribution and adipose tissue storage as a function of lipophilicity and chemical structure. II. Benzodiazepines | Q44711563 | ||
| Physico-chemical characterization of a novel group of dopamine D(3)/D(2) receptor ligands, potential atypical antipsychotic agents | Q46436684 | ||
| Ionization, lipophilicity and solubility properties of repaglinide | Q46977695 | ||
| Evaluation of pKa estimation methods on 211 druglike compounds. | Q51714315 | ||
| Potentiometric and spectrophotometric pKa determination of water-insoluble compounds: validation study in a new cosolvent system. | Q51919013 | ||
| A potentially simpler approach to measure aqueous pKa of insoluble basic drugs containing amino groups. | Q52013743 | ||
| PH-metric log P 11. pKa determination of water-insoluble drugs in organic solvent-water mixtures. | Q52081404 | ||
| Multiwavelength spectrophotometric determination of acid dissociation constants of ionizable drugs | Q56093650 | ||
| Properties of Electrolytic Solutions. III. The Dissociation Constant | Q57073953 | ||
| Prediction of pKa for Neutral and Basic Drugs Based on Radial Basis Function Neural Networks and the Heuristic Method | Q57965574 | ||
| The Use of Substituent Constants in the Correlation of Demethylation Rates | Q72710168 | ||
| Generation of a set of simple, interpretable ADMET rules of thumb | Q80581967 | ||
| Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules | Q81360455 | ||
| Appendix a | Q83791277 | ||
| Discovery of 4-substituted-8-(2-hydroxy-2-phenyl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one as a novel class of highly selective GlyT1 inhibitors with improved metabolic stability | Q83937228 | ||
| Comparison of nine programs predicting pK(a) values of pharmaceutical substances | Q84979556 | ||
| P433 | issue | 4 | |
| P304 | page(s) | 1082-1095 | |
| P577 | publication date | 2013-11-19 | |
| P1433 | published in | Pharmaceutical Research | Q7180737 |
| P1476 | title | Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds | |
| P478 | volume | 31 |
| Q36382320 | A Precise Method for Processing Data to Determine the Dissociation Constants of Polyhydroxy Carboxylic Acids via Potentiometric Titration |
| Q51420967 | A systematic exploration of the effects of flexibility and basicity on sigma (σ) receptor binding in a series of substituted diamines. |
| Q92392659 | An in vitro toolbox to accelerate anti-malarial drug discovery and development |
| Q39228385 | Designing, synthesis, and antimicrobial action of oxazoline and thiazoline derivatives of fatty acid esters. |
| Q90737957 | Energetic Fingerprinting of Ligand Binding to Paralogous Proteins: The Case of the Apoptotic Pathway |
| Q37397608 | How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction? |
| Q88913754 | In silico design of novel proton-pump inhibitors with reduced adverse effects |
| Q90746831 | Machine learning meets pK a |
| Q55336105 | Opioid receptor signaling, analgesic and side effects induced by a computationally designed pH-dependent agonist. |
| Q92935293 | Prediction of Aqueous pK a Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths |
| Q55288621 | Prediction of pKa Values for Neutral and Basic Drugs based on Hybrid Artificial Intelligence Methods. |
| Q41516716 | Prediction of pKa values using the PM6 semiempirical method. |
| Q56392055 | Rapid experimental measurements of physicochemical properties to inform models and testing |
| Q57463683 | SAMPL6 challenge results from [Formula: see text] predictions based on a general Gaussian process model |
| Q89011264 | Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method |
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