Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries Valerie J. GilletOrazio Nicolotti OriginalPaper Pages: 265 - 287
Computer-assisted synthesis and reaction planning in combinatorial chemistry Johann GasteigerMatthias PförtnerNorbert Karg OriginalPaper Pages: 245 - 264
In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes Hans BriemUta F. Lessel OriginalPaper Pages: 231 - 244
Discovering high-affinity ligands from the computationally predicted structures and affinities of small molecules bound to a target: A virtual screening approach Tami J. MarroneBrock A. LutyPeter W. Rose OriginalPaper Pages: 209 - 230
Similarity versus docking in 3D virtual screening Jordi MestresRonald M.A. Knegtel OriginalPaper Pages: 191 - 207
Virtual screening with solvation and ligand-induced complementarity Volker SchneckeLeslie A. Kuhn OriginalPaper Pages: 171 - 190
Hydrophobicity maps and docking of molecular fragments with solvation Nicolas MajeuxMarco ScarsiAmedeo Caflisch OriginalPaper Pages: 145 - 169
Predicting binding modes, binding affinities and `hot spots' for protein-ligand complexes using a knowledge-based scoring function Holger GohlkeManfred HendlichGerhard Klebe OriginalPaper Pages: 115 - 144
A knowledge-based scoring function for protein-ligand interactions: Probing the reference state Ingo Muegge OriginalPaper Pages: 99 - 114
Modifications of the scoring function in FlexX for virtual screening applications Martin Stahl OriginalPaper Pages: 83 - 98
A recursive algorithm for efficient combinatorial library docking Matthias RareyThomas Lengauer OriginalPaper Pages: 63 - 81
Multiple molecular superpositioning as an effective tool for virtual database screening Christian LemmenMarc ZimmermannThomas Lengauer OriginalPaper Pages: 43 - 62
Generating consistent sets of thermodynamic and structural data for analysis of protein-ligand interactions Thomas G. DaviesJeremy R.H. TameRoderick E. Hubbard OriginalPaper Pages: 29 - 42
Combination of molecular similarity measures using data fusion Claire M.R. GinnPeter WillettJohn Bradshaw OriginalPaper Pages: 1 - 16
The influence of lipophilicity on the pharmacokinetic behavior of drugs: Concepts and examples Bernard TestaPatrizia CrivoriPierre-Alain Carrupt OriginalPaper Pages: 179 - 211
Lipophilicity in trans-bilayer transport and subcellular pharmacokinetics Štefan Baláž OriginalPaper Pages: 157 - 177
Multiple computer-automated structure evaluation model of the plasma protein binding affinity of diverse drugs Roustem D. SaiakhovLiliana R. StefanGilles Klopman OriginalPaper Pages: 133 - 155
EVA/PLS versus autocorrelation/neural network estimation of partition coefficients James Devillers OriginalPaper Pages: 117 - 131
Estimating aqueous solvation and lipophilicity of small organic molecules: A comparative overview of atom/group contribution methods Vellarkad N. ViswanadhanArup K. GhoseJohn J. Wendoloski OriginalPaper Pages: 85 - 98
Estimating log P with atom/fragments and water solubility with log P William M. MeylanPhilip H. Howard OriginalPaper Pages: 67 - 84
Calculating partition coefficient by atom-additive method Renxiao WangYing GaoLuhua Lai OriginalPaper Pages: 47 - 66
Modeling liquid properties, solvation, and hydrophobicity: A molecular size-based perspective Peter Buchwald OriginalPaper Pages: 19 - 45
The applicability of computational chemistry in the evaluation and prediction of drug transport properties Ulf NorinderThomas Österberg OriginalPaper Pages: 1 - 18
Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding Irina MassovaPeter A. Kollman OriginalPaper Pages: 113 - 135
Hydrophobic and solvation effects on the solubility of hydroxysteroids in various solvents: Quantitative and qualitative assessment by application of the mobile order and disorder theory Paul RuelleAmerica Fariña-CuendetUlrich W. Kesselring OriginalPaper Pages: 61 - 112
Observations on the strength of hydrogen bonding Christian LaurenceMichel Berthelot OriginalPaper Pages: 39 - 60
Calculating log P(oct) with no missing fragments;The problem of estimating new interaction parameters Albert J. LeoDavid Hoekman OriginalPaper Pages: 19 - 38
The hydrophobic fragmental constant approach forcalculating log P in octanol/water and aliphatic hydrocarbon/water systems Raimund MannholdRoelof F. Rekker OriginalPaper Pages: 1 - 18
Towards therapeutic applications of Kv1 channel blockers in neurological diseases Marcel CrestEvelyne Beraud-JuvenMaurice Gola OriginalPaper Pages: 333 - 342
Voltage and calcium-gated potassium channels: Functional expression and therapeutic potential in the vasculature Marcie G. BergerNancy J. Rusch OriginalPaper Pages: 313 - 332
Potassium channels as targets for modulating cell growth and differentiation Stanley G. Rane OriginalPaper Pages: 295 - 311
The therapeutic potential for targetting potassium channels: Are dendrotoxins a suitable basis for drug design? Alan L. HarveyMark J. Dufton OriginalPaper Pages: 281 - 294
Potassium channels in leukocytes and toxins that block them: Structure, function and therapeutic implications Jayashree Aiyar OriginalPaper Pages: 257 - 280
Molecular modeling of scorpion toxin binding to voltage-gated K+ channels Gregory M. LipkindHarry A. Fozzard OriginalPaper Pages: 245 - 255
Charged drug interactions at the inner mouth of K+ channels: Information gained from gating current studies Fred S.P. ChenDavid Fedida OriginalPaper Pages: 227 - 243
The voltage-gated potassium channel: Sequence analysis and molecular modelling of the pore domain Ian D. KerrKishani M. RanatungaMark S.P. Sansom OriginalPaper Pages: 187 - 214
Probing the structure and function of potassium channels with α-K toxin blockers Kathleen M. GiangiacomoJerome GabrielTheodore J. Mullmann OriginalPaper Pages: 167 - 186
MaxiK channels: Molecular structure, function, and tissue distribution Christiane SiemerStephan Grissmer OriginalPaper Pages: 155 - 165
Recent advances in the biology of small conductance calcium-activated potassium channels Neil A. Castle OriginalPaper Pages: 131 - 154
Sea anemone toxins as templates for the design of immunosuppressant drugs William R. KemMichael W. PenningtonRaymond S. Norton OriginalPaper Pages: 111 - 129
