| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcisd/KorhonenTLP03 |
| P356 | DOI | 10.1021/CI034027O |
| P698 | PubMed publication ID | 14632424 |
| P2093 | author name string | Reino Laatikainen | |
| Mikael Peräkylä | |||
| Samuli-Petrus Korhonen | |||
| Kari Tuppurainen | |||
| P2860 | cites work | PLS regression methods | Q114871458 |
| A computational procedure for determining energetically favorable binding sites on biologically important macromolecules | Q30406755 | ||
| E-state modeling of corticosteroids binding affinity validation of model for small data set. | Q30662503 | ||
| Evaluation of a novel electronic eigenvalue (EEVA) molecular descriptor for QSAR/QSPR studies: validation using a benchmark steroid data set. | Q30700410 | ||
| The EVA spectral descriptor | Q33945594 | ||
| Cross-validated R2-guided region selection for comparative molecular field analysis: a simple method to achieve consistent results | Q40990933 | ||
| Induction of the Estrogen Specific Mitogenic Response of MCF-7 Cells by Selected Analogues of Estradiol-17β: A 3D QSAR Study | Q41081372 | ||
| Field interaction and geometrical overlap: a new simplex and experimental design based computational procedure for superposing small ligand molecules | Q44388131 | ||
| E-state fields: applications to 3D QSAR. | Q45102501 | ||
| Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark | Q46045402 | ||
| Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins | Q47746759 | ||
| Predictive binding of beta-carboline inverse agonists and antagonists via the CoMFA/GOLPE approach. | Q48418479 | ||
| Structure-activity relationships from molecular similarity matrices | Q51057893 | ||
| GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors. | Q51644642 | ||
| The comparative molecular surface analysis (COMSA): a novel tool for molecular design | Q52076604 | ||
| Electronic eigenvalue (EEVA): a new QSAR/QSPR descriptor for electronic substituent effects based on molecular orbital energies. A QSAR approach to the Ah receptor binding affinity of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and d | Q52077210 | ||
| Evaluation of the EVA descriptor for QSAR studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA_GA). | Q52081435 | ||
| SQ: a program for rapidly producing pharmacophorically relevent molecular superpositions | Q52216047 | ||
| FLEXS: a method for fast flexible ligand superposition. | Q52231957 | ||
| QXP: powerful, rapid computer algorithms for structure-based drug design | Q52260139 | ||
| Compare Conformer: a program for the rapid comparison of molecular conformers based on interatomic distances and torsion angles | Q52421429 | ||
| 5D-QSAR: the key for simulating induced fit? | Q52939706 | ||
| Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks | Q53839933 | ||
| A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape | Q56337258 | ||
| A PLS kernel algorithm for data sets with many variables and fewer objects. Part 1: Theory and algorithm | Q56435034 | ||
| Weighted holistic invariant molecular descriptors. Part 2. Theory development and applications on modeling physicochemical properties of polyaromatic hydrocarbons | Q56979033 | ||
| Modeling and prediction by using whim descriptors in QSAR studies: toxicity of heterogeneous chemicals on Daphnia magna | Q57819725 | ||
| Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds | Q59187285 | ||
| Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism | Q60648013 | ||
| Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures | Q62511404 | ||
| Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family | Q62511463 | ||
| Comparative molecular field analysis of polyhalogenated dibenzo-p-dioxins, dibenzofurans, and biphenyls | Q67506385 | ||
| QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods | Q70507741 | ||
| Molecular shape comparison of angiotensin II receptor antagonists | Q70697825 | ||
| Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications | Q72558299 | ||
| Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity | Q72880559 | ||
| Quantitative structure-activity relationships/comparative molecular field analysis (QSAR/CoMFA) for receptor-binding properties of halogenated estradiol derivatives | Q72880568 | ||
| Comparative spectra analysis (CoSA): spectra as three-dimensional molecular descriptors for the prediction of biological activities | Q73103008 | ||
| MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: a comparative 3D QSAR study in a series of steroids | Q73315115 | ||
| An automated method for predicting the positions of hydrogen-bonding atoms in binding sites | Q73604181 | ||
| The characterization of chemical structures using molecular properties. A survey | Q73667182 | ||
| QSAR study of steroid benchmark and dipeptides based on MEDV-13 | Q73691649 | ||
| Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application | Q73798633 | ||
| Self-organizing molecular field analysis: a tool for structure-activity studies | Q74533453 | ||
| Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid dataset | Q77365348 | ||
| Quantum-Chemical Descriptors in QSAR/QSPR Studies | Q77646254 | ||
| P433 | issue | 6 | |
| P304 | page(s) | 1780-1793 | |
| P577 | publication date | 2003-11-01 | |
| P1433 | published in | Journal of Chemical Information and Computer Sciences | Q104614957 |
| P1476 | title | FLUFF-BALL, a template-based grid-independent superposition and QSAR technique: validation using a benchmark steroid data set. | |
| P478 | volume | 43 |
| Q33227835 | 'Inductive' charges on atoms in proteins: comparative docking with the extended steroid benchmark set and discovery of a novel SHBG ligand. |
| Q37636264 | 3D-QSAR in drug design--a review |
| Q60357102 | An Updated Steroid Benchmark Set and Its Application in the Discovery of Novel Nanomolar Ligands of Sex Hormone-Binding Globulin |
| Q44547496 | BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. 1. Alignment and virtual screening applications. |
| Q80331461 | Combining 4D pharmacophore generation and multidimensional QSAR: modeling ligand binding to the bradykinin B2 receptor |
| Q33227837 | Comparing the performance of FLUFF-BALL to SEAL-CoMFA with a large diverse estrogen data set: from relevant superpositions to solid predictions |
| Q82331334 | Improving the performance of SOMFA by use of standard multivariate methods |
| Q46412620 | In silico identification of anthropogenic chemicals as ligands of zebrafish sex hormone binding globulin |
| Q46808355 | Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands. |
| Q33893108 | Integrating Structure-Based and Ligand-Based Approaches for Computational Drug Design |
| Q43438203 | Methods for Building QSARs |
| Q36662834 | Modeling robust QSAR. |
| Q81253770 | Modeling robust QSAR. 1. Coding molecules in 3D-QSAR--from a point to surface sectors and molecular volumes |
| Q79409344 | Progressive docking: a hybrid QSAR/docking approach for accelerating in silico high throughput screening |
| Q44161982 | SABRE: ligand/structure-based virtual screening approach using consensus molecular-shape pattern recognition |
| Q33444112 | ShaEP: molecular overlay based on shape and electrostatic potential |
Search more.