| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcamd/BorgesKMPRRS17 |
| P356 | DOI | 10.1007/S10822-016-0002-5 |
| P698 | PubMed publication ID | 28054187 |
| P2093 | author name string | Carlos A Montanari | |
| Josmar R Rocha | |||
| Jean F R Ribeiro | |||
| Peter W Kenny | |||
| Geraldo Rodrigues Sartori | |||
| Igor M Prokopczyk | |||
| Nádia Melo Borges | |||
| P2860 | cites work | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | Q21708802 |
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| Transport across 1,9-decadiene precisely mimics the chemical selectivity of the barrier domain in egg lecithin bilayers | Q28211153 | ||
| An integrated approach to fragment-based lead generation: philosophy, strategy and case studies from AstraZeneca's drug discovery programmes. | Q30365580 | ||
| Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database | Q30494222 | ||
| Molecular complexity and its impact on the probability of finding leads for drug discovery | Q30993107 | ||
| Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set. | Q31117677 | ||
| Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets | Q33528042 | ||
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| Lipophilicity in PK design: methyl, ethyl, futile | Q34209458 | ||
| Functional group contributions to drug-receptor interactions. | Q34245543 | ||
| Matched molecular pair analysis in drug discovery. | Q34337187 | ||
| Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge | Q34541312 | ||
| Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds | Q34804783 | ||
| Permeability of Luminal Surface of Intestinal Mucosal Cells | Q36374169 | ||
| Regulation of protein-ligand binding affinity by hydrogen bond pairing. | Q36764009 | ||
| Alternative measures of lipophilicity: from octanol-water partitioning to IAM retention. | Q37191188 | ||
| The pK(BHX) database: toward a better understanding of hydrogen-bond basicity for medicinal chemists | Q37523835 | ||
| Hydrophobicity--shake flasks, protein folding and drug discovery | Q37636267 | ||
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| Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules | Q39569522 | ||
| Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity-Basity Scale Revisited. | Q39771269 | ||
| Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/Water. | Q41349313 | ||
| Understanding our love affair with p-chlorophenyl: present day implications from historical biases of reagent selection. | Q41497974 | ||
| Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists | Q41762318 | ||
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| Charge hydration asymmetry: the basic principle and how to use it to test and improve water models | Q42399158 | ||
| Charge asymmetries in hydration of polar solutes. | Q42557446 | ||
| Automated potentiometric titrations in KCl/water-saturated octanol: method for quantifying factors influencing ion-pair partitioning | Q43151257 | ||
| Toward prediction of alkane/water partition coefficients | Q43493831 | ||
| High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes | Q43574128 | ||
| A novel method for high throughput lipophilicity determination by microscale shake flask and liquid chromatography tandem mass spectrometry | Q43903206 | ||
| The nicotinic pharmacophore: thermodynamics of the hydrogen-bonding complexation of nicotine, nornicotine, and models. | Q44611902 | ||
| Automated molecule editing in molecular design | Q44823868 | ||
| The Block Relevance (BR) analysis supports the dominating effect of solutes hydrogen bond acidity on ΔlogP(oct-tol). | Q45137650 | ||
| Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk). | Q46460075 | ||
| Hydration water dynamics near biological interfaces. | Q46815528 | ||
| Hydrophobicity and central nervous system agents: on the principle of minimal hydrophobicity in drug design | Q48208266 | ||
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| Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the delta log P parameter of seiler. | Q52373165 | ||
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| The role of ligand efficiency metrics in drug discovery. | Q53297758 | ||
| Estimation of alkane-water logP for neutral, acidic, and basic compounds using an alkylated polystyrene-divinylbenzene high-performance liquid chromatography column. | Q53350231 | ||
| Hydrogen bonding, electrostatic potential, and molecular design. | Q53511038 | ||
| Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure. | Q53583179 | ||
| The Partition of Organic Compounds Between Higher Alcohols and Water | Q56431651 | ||
| Integrating Intramolecular Hydrogen Bonding (IMHB) Considerations in Drug Discovery Using ΔlogP As a Tool | Q62017255 | ||
| Partitioning of solutes in different solvent systems: the contribution of hydrogen-bonding capacity and polarity | Q68044426 | ||
| Development of a preformulation lipophilicity screen utilizing a C-18-derivatized polystyrene-divinylbenzene high-performance liquid chromatographic (HPLC) column | Q68846788 | ||
| Hydrophobicities of the nucleic acid bases: distribution coefficients from water to cyclohexane | Q74781288 | ||
| Fragment screening: an introduction | Q79414347 | ||
| MMP-Cliffs: systematic identification of activity cliffs on the basis of matched molecular pairs | Q83846844 | ||
| Determination of alkane/water partition coefficients of polar compounds using hydrophilic interaction chromatography | Q85004731 | ||
| Inflation of correlation in the pursuit of drug-likeness | Q85888112 | ||
| Opportunity Knocks: Organic Chemistry for Fragment-Based Drug Discovery (FBDD) | Q86608742 | ||
| Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design | Q87282507 | ||
| Matched molecular pair analysis: significance and the impact of experimental uncertainty | Q87694408 | ||
| Ligand efficiency metrics considered harmful | Q88019760 | ||
| P433 | issue | 2 | |
| P304 | page(s) | 163-181 | |
| P577 | publication date | 2017-01-04 | |
| P1433 | published in | Journal of Computer - Aided Molecular Design | Q15766522 |
| P1476 | title | The influence of hydrogen bonding on partition coefficients | |
| P478 | volume | 31 |
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