Knowledge-based chemoinformatic approaches to drug discovery.

No abstract is available for this paper.

• Publication year

  2006

• Venue

  Drug Discovery Today

• Publication date

  2006-12-01

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1016/J.DRUDIS.2006.10.012PMID 17129830
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• The influence of target family and functional activity on the physicochemical properties of pre-clinical compounds.

  2006cited by this paper
• A detergent-based assay for the detection of promiscuous inhibitors

  2006cited by this paper
• Are target-family-privileged substructures truly privileged?

  2006cited by this paper
• An Empirical Process for the Design of High-Throughput Screening Deck Filters

  2006cited by this paper
• Capter 11 Filtering in Drug Discovery

  2005cited by this paper
• Target‐Family‐Oriented Focused Libraries for Kinases—Conceptual Design Aspects and Commercial Availability

  2005cited by this paper
• A robust clustering method for chemical structures.

  2005cited by this paper
• Characteristic physical properties and structural fragments of marketed oral drugs.

  2004cited by this paper
• Defining Privileged Reagents Using Subsimilarity Comparison

  2004cited by this paper
• A 13C NMR approach to categorizing potential limitations of α, β-unsaturated carbonyl systems in drug-like molecules

  2004cited by this paper
• Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2.7 Million Compounds

  2004cited by this paper
• Time-related differences in the physical property profiles of oral drugs.

  2004cited by this paper
• Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance

  2004cited by this paper
• Molecular properties that influence oral drug-like behavior.

  2004cited by this paper
• A 13C NMR approach to categorizing potential limitations of alpha,beta-unsaturated carbonyl systems in drug-like molecules.

  2004cited by this paper
• Assessment of the consistency of medicinal chemists in reviewing sets of compounds.

  2004cited by this paper
• A comparison of physiochemical property profiles of development and marketed oral drugs.

  2003cited by this paper
• In silico ADME prediction: data, models, facts and myths.

  2003cited by this paper
• Pharmacophore Modelling: Methods,Experimental Verification and Applications

  2002cited by this paper
• Performance of Similarity Measures in 2D Fragment-Based Similarity Searching: Comparison of Structural Descriptors and Similarity Coefficients

  2002cited by this paper
• The Most Common Chemical Replacements in Drug-Like Compounds

  2002cited by this paper
• Do structurally similar molecules have similar biological activity?

  2002cited by this paper
• Drug Design Strategies for Targeting G‐Protein‐Coupled Receptors

  2002cited by this paper
• Selecting Screening Candidates for Kinase and G Protein-Coupled Receptor Targets Using Neural Networks

  2002cited by this paper
• Evaluation of Ligand Overlap by Atomic Parameters

  2001cited by this paper
• Classification of Kinase Inhibitors Using BCUT Descriptors

  2000cited by this paper
• Prediction of drug absorption using multivariate statistics.

  2000cited by this paper
• Chapter 26. Privileged structures — An update

  2000cited by this paper
• Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties.

  2000cited by this paper
• A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases.

  1999cited by this paper
• Polar Molecular Surface as a Dominating Determinant for Oral Absorption and Brain Penetration of Drugs

  1999cited by this paper
• Derivation of a three-dimensional pharmacophore model of substance P antagonists bound to the neurokinin-1 receptor.

  1998cited by this paper
• A scoring scheme for discriminating between drugs and nondrugs.

  1998cited by this paper
• Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods

  1998cited by this paper
• Chemical Similarity Searching

  1998cited by this paper
• Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

  1998cited by this paper
• Reactive compounds and in vitro false positives in HTS

  1997cited by this paper
• Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors

  1997cited by this paper
• Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans

  1997cited by this paper
• Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

  1997cited by this paper
• GMA: A Generic Match Algorithm for Structural Homomorphism, Isomorphism, and Maximal Common Substructure Match and Its Applications

  1996cited by this paper
• The properties of known drugs. 1. Molecular frameworks.

  1996cited by this paper
• Determination of Pharmacophoric Geometry for Collagenase Inhibitors Using a Novel Computational Method and Its Verification Using Molecular Dynamics, NMR, and X-ray Crystallography

  1995cited by this paper
• Comprehensive medicinal chemistry

  1991cited by this paper
• Concepts and applications of molecular similarity

  1990cited by this paper
• Structural mimicry of adenosine by the antitumor agents 4-methoxy- and 4-amino-8-(beta-D-ribofuranosylamino)pyrimido[5,4-d]pyrimidine as viewed by a molecular modeling method.

  1989cited by this paper
• A receptor model for tumor promoters: rational superposition of teleocidins and phorbol esters.

  1988cited by this paper
• Promoting Access to White Rose Research Papers Maximum Common Subgraph Isomorphism Algorithms for the Matching of Chemical Structures

  year unknowncited by this paper

• In Vitro Evaluation of Flavonoids for Enzyme Inhibition, Antioxidant, Antimicrobial and Anticancer Properties with Molecular Docking Insights

  2025cites this paper
• Purification and structure elucidation of Penicillium chrysogenum derived antifungal compound with potential anti-Candida property: in silico and in vitro evidence

  2023cites this paper
• Virtual Screening Based on Docking and Molecular Dynamics Simulations of Potential Ebola Receptor Inhibitors

  2023cites this paper
• HET-KG: Communication-Efficient Knowledge Graph Embedding Training via Hotness-Aware Cache

  2022cites this paper
• Network pharmacology-based elucidation of bioactive compounds in propolis and putative underlying mechanisms against type-2 diabetes mellitus

  2022cites this paper
• Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback?

  2021cites this paper
• Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study

  2021cites this paper
• Computer-Aided Drug Design

  2021cites this paper
• TIMP‐1‐expressing breast tumor spheroids for the evaluation of drug penetration and efficacy

  2021cites this paper
• Diterpenes/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study

  2021influential citation
• Automated exploration of the low-energy chemical space with fast quantum chemical methods.

  2020cites this paper
• Novel Benzene-Based Carbamates for AChE/BChE Inhibition: Synthesis and Ligand/Structure-Oriented SAR Study

  2019cites this paper
• Experience-based discovery (EBD) of aryl hydrazines as new scaffolds for the development of LSD1/KDM1A inhibitors.

  2019cites this paper
• Combinatorial Designing of Novel Lead Molecules Towards the Putative Drug Targets of Extreme Drug-Resistant Mycobacterium tuberculosis: A Future Insight for Molecular Medicine

  2019cites this paper
• Preventive Effects of Allium cepa on Breast Cancer in BALB/c Mice

  2019cites this paper
• Prediction of Ligands Binding Acetylcholinesterase with Potential Antidotal Activity: A Virtual Screening Approach

  2019cites this paper
• The design and synthesis of drug-like trypanosome alternative oxidase inhibitors for the treatment of African trypanosomiasis

  2019cites this paper
• Towards Intelligent Drug Design System: Application of Artificial Dipeptide Receptor Library in QSAR-Oriented Studies

  2018cites this paper
• The Development of a Weighted Index to Optimise Compound Libraries for High Throughput Screening

  2018cites this paper
• بررسی و مقایسه اثرات ضد سرطانی عصاره متانولی پیاز یزدی (Allium Jesdianum) و پیاز تابستانه لرستانی (Nectaroscordeum Coelzi) بر روی رشد سلول های HeLa و K562

  2018cites this paper
• Probability-driven 3D pharmacophore mapping of antimycobacterial potential of hybrid molecules combining phenylcarbamoyloxy and N-arylpiperazine fragments

  2018cites this paper
• بررسی و مقایسه اثرات ضد سرطانی عصاره متانولی پیاز یزدی (Allium Jesdianum) و پیاز تابستانه لرستانی (Nectaroscordeum Coelzi) بر روی رشد سلول های HeLa و K562

  2017cites this paper
• Review Article: Effect of Medicinal Herbs in the Treatment of Thyroid Malignancy

  2017cites this paper
• Herbal Lead as Ideal Bioactive Compounds Against Probable Drug Targets of Ebola Virus in Comparison with Known Chemical Analogue: A Computational Drug Discovery Perspective

  2017cites this paper
• Chemoinformatische Datenintegration zur Analyse und Vorhersage von Interaktionen von kleinen organischen Molekülen mit deren Biomolekülen (Chemoinformatic data integration to analyse and predict drug-target interactions)

  2017cites this paper
• Structural systematics of halogenated benzamides

  2017influential citation
• Proline-Based Carbamates as Cholinesterase Inhibitors

  2017cites this paper
• In silico estimation of basic activity-relevant parameters for a set of drug absorption promoters

  2017cites this paper
• Chemogenomic approaches to drug design : docking-based virtual screening of nematode GPCRs for potential anthelmintic agents

  2016cites this paper
• Prediction Rules for Rapid Property Profiling from Structure

  2016cites this paper
• Recent Advances in the Assessment of Druglikeness Using 2D-Structural Descriptors

  2015cites this paper
• Recent Advances in Multicomponent Reaction Chemistry

  2015cites this paper
• Antiproliferative and proapoptotic effects of leaf , fruit and stem extracts of Pistacia lentiscus on human colon and gastric cancer cell lines

  2015cites this paper
• Synthesis and biological evaluation of novel derivatives of gambogenic acid as anticancer agents

  2015cites this paper
• All scientific disciplines, including medicinal chemistry, are the subject of a revolution as data are generated at unprecedented rates and their analysis and exploitation become increasingly fundamental to innovation. Data-driven medicinal chemistry in the era of big data

  2014cites this paper
• Data-driven medicinal chemistry in the era of big data.

  2014cites this paper
• Probing a chemical space for fragmental topology-activity landscapes (FRAGTAL): application for diketo acid and catechol HIV integrase inhibitor offspring fragments.

  2013cites this paper
• Graph mining: procedure, application to drug discovery and recent advances.

  2013cites this paper
• Antioxidant Rich Morus alba leaf Extract Induces Apoptosis in Human Colon and Breast Cancer Cells by the Downregulation of Nitric Oxide Produced by Inducible Nitric Oxide Synthase

  2013cites this paper
• Quantum Chemistry in Nanoscale Environments: Insights on Surface-Enhanced Raman Scattering and Organic Photovoltaics

  2012cites this paper
• Synthesis and biological evaluation of novel derivatives of gambogic acid as anti-hepatocellular carcinoma agents.

  2012cites this paper
• Freely accessible databases of commercial compounds for high- throughput virtual screenings.

  2012cites this paper
• Recent trends and applications in 3D virtual screening.

  2012cites this paper
• Privileged structures - dream or reality: preferential organization of azanaphthalene scaffold.

  2012cites this paper
• Synthesis and biological evaluation of glyco-GA compounds as anticancer agents

  2012cites this paper
• Knowledge-Based, Central Nervous System (CNS) Lead Selection and Lead Optimization for CNS Drug Discovery

  2011cites this paper
• Informatics of drug synergism in naturally occurring anticancer agents.

  2011cites this paper
• Simplified receptor based pharmacophore approach to retrieve potent PTP-LAR inhibitors using apoenzyme.

  2011cites this paper
• Computational and Pharmacoinformatic Approaches to Oral Bioavailability Prediction

  2011cites this paper
• Cheminformatics-based selection and synergism of herbal extracts with anticancer agents on drug resistance tumor cells - ACHN and A2780/CP cell lines

  2011cites this paper
• The medicinal chemist's toolbox: an analysis of reactions used in the pursuit of drug candidates.

  2011cites this paper
• Planejamento de inibidores da enzima diidroorotato desidrogenase de >em/em< por biocalorimetria

  2011cites this paper
• Some Trends in Chem(o)informatics.

  2011cites this paper
• The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

  2011cites this paper
• Atom type preferences, structural diversity, and property profiles of known drugs, leads, and nondrugs: a comparative assessment.

  2011cites this paper
• Docking Study and Three-Dimensional Quantitative Structure- Activity Relationship （3D-QSAR） Analyses and Novel Molecular Design of a Series of 4-Aminoquinazolines as Inhibitors of Aurora B Kinase

  2011cites this paper
• Improving VEGFR-2 Docking-Based Screening by Pharmacophore Postfiltering and Similarity Search Postprocessing

  2011cites this paper
• Anticancerous potentials of Achillea species against selected cell lines.

  2010cites this paper
• Combinatorial Chemistry and Multiple Parallel Synthesis

  2010cites this paper
• In Silico Screening

  2010cites this paper
• Assessing the chemical diversity of an hsp90 database.

  2010cites this paper
• QSAR studies of a number of triazole antifungal alcohols

  2010cites this paper
• Computational methods and software in computer-aided combinatorial library design

  2010cites this paper
• OVERVIEW OF DIFFERENT SOFTWARE USED IN DRUG DESIGN AND DRUG DISCOVERY: A REVIEW

  2010cites this paper
• QSAR models for tyrosinase inhibitory activity description applying modern statistical classification techniques: A comparative study

  2010cites this paper
• Average Trends Over Millennia of Evolution Supervised by Genetic Algorithms. Analysis of Phenotypes

  2010cites this paper
• Cheminformatics based selection and cytotoxic effects of herbal extracts.

  2009cites this paper
• Structure-based virtual ligand screening: recent success stories.

  2009cites this paper
• Hit finding: towards 'smarter' approaches.

  2009cites this paper
• Streamlining hit discovery and optimization with a yoctoliter scale DNA reactor

  2009cites this paper
• New directions in library design and analysis.

  2008cites this paper
• A new Ligand-Based approach to virtual screening, and prolifing or large chemical libraries

  2008cites this paper
• Emerging approaches for the syntheses of bicyclic imidazo[1,2-x]-heterocycles

  2008cites this paper
• Computer-Assistant Drug Discovery with the Netezza Architecture

  2008cites this paper
• Evaluation of novel hyphodermin derivatives as glycogen phosphorylase a inhibitors.

  2008cites this paper
• In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen

  2008cites this paper
• Knowledge based prediction of ligand binding modes and rational inhibitor design for kinase drug discovery.

  2008cites this paper
• Design, synthesis and biological evaluation of ligands selective for the melanocortin-3 receptor.

  2007cites this paper
• The pKa Distribution of Drugs: Application to Drug Discovery

  2007cites this paper
• Drug Targeting of α-Synuclein Oligomerization in Synucleinopathies

  2007cites this paper
• HET-KG: Communication-Efficient Knowledge Graph Embedding Training via Hotness-Aware Cache

  year unknowncites this paper