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Desirability-Based Methods of Multiobjective Optimization and Ranking for Global QSAR Studies. Filtering Safe and Potent Drug Candidates from Combinatorial Libraries

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Handbook of Molecular Descriptors

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Simple stochastic fingerprints towards mathematical modeling in biology and medicine. 3. ocular irritability classification model

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High capacity in vitro micronucleus assay for assessment of chromosome damage: results with quinolone / naphthyridone antibacterials

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Predicting multiple drugs side effects with a general drug-target interaction thermodynamic Markov model

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Unify QSAR approach to antimicrobials. Part 1: Predicting antifungal activity against different species

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Computational modeling tools for the design of potent antimalarial bisbenzamidines: Overcoming the antimalarial potential of pentamidine

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Unified Markov thermodynamics based on stochastic forms to classify drugs considering molecular structure, partition system, and biological species:

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QSAR for anti-RNA-virus activity, synthesis, and assay of anti-RSV carbonucleosides given a unified representation of spectral moments, quadratic, and topologic indices

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Partially Unified Multiple Property Recursive Partitioning (PUMP-RP): A New Method for Predicting and Understanding Drug Selectivity

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Partially Unified Multiple Property Recursive Partitioning (PUMP-RP) Analyses of Cyclooxygenase (COX) Inhibitors

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In Silico Studies toward the Discovery of New Anti-HIV Nucleoside Compounds through the Use of TOPS-MODE and 2D/3D Connectivity Indices. 2. Purine Derivatives

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GA Strategy for Variable Selection in QSAR Studies: Application of GA-Based Region Selection to a 3D-QSAR Study of Acetylcholinesterase Inhibitors

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Multiobjective Optimization in Quantitative Structure−Activity Relationships: Deriving Accurate and Interpretable QSARs

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Towards a new age of virtual ADME/TOX and multidimensional drug discovery

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Simultaneous Optimization of Several Response Variables

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Applied Linear Statistical Models

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Plots, Transformations, and Regression

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On the Topological Sub-Structural Molecular Design (TOSS-MODE) in QSPR/QSAR and Drug Design Research

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Function minimization by conjugate gradients

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A Simplex Method for Function Minimization

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The Many Roles of Computation in Drug Discovery

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In vitro activity of CI-934, a quinolone carboxylic acid active against gram-positive and -negative bacteria

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Inhibitory effects of quinolones on pro- and eucaryotic DNA topoisomerases I and II

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Significance of the methyl group on the oxazine ring of ofloxacin derivatives in the inhibition of bacterial and mammalian type II topoisomerases

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Induction of calf thymus topoisomerase II-mediated DNA breakage by the antibacterial isothiazoloquinolones A-65281 and A-65282

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An Interior Trust Region Approach for Nonlinear Minimization Subject to Bounds

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`` Direct Search'' Solution of Numerical and Statistical Problems

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High Throughput Screening for Drug Discovery: Continually Transitioning into New Technology

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Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs.

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Prediction of the Rodent Carcinogenicity of Organic Compounds from Their Chemical Structures Using the FALS Method

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Computational Chemistry

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Applied numerical analysis

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Multiobjective Optimization for Drug Discovery

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Advances in Multiobjective Optimization for Drug Discovery and Development

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Prioritizing Hits with Appropriate Trade‐Offs Between HIV‐1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability‐Based Multiobjective Optimization and Ranking

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Computational Multi-Target Drug Design

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Optimization Methodologies for the Production of Pharmaceutical Products

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Quantitative Structure–Activity Relationships of Antimicrobial Compounds

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Quantitative Structure–Activity Relationships of Antimicrobial Compounds

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Quantitative Structure–Activity Relationships of Antimicrobial Compounds

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Assessment of the Efficiency of Selecting Promising Compounds During Virtual Screening Based on Various Estimations of Drug-Likeness

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Entropy multi-target QSAR model for prediction of antiviral drug complex networks

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QSAR models to predict mutagenicity of acrylates, methacrylates and α , β -unsaturated carbonyl compounds

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Influence of Descriptor Implementation on Compound Ranking Based on Multiparameter Assessment

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