(Q57016955)

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

21 January 2018

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Scaffold topologies. 1. Exhaustive enumeration up to eight rings

21 January 2018

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Scaffold topologies. 2. Analysis of chemical databases

21 January 2018

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Novel chemical space exploration via natural products

21 January 2018

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Lead-like, drug-like or "Pub-like": how different are they?

21 January 2018

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

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Strategies for compound selection

21 January 2018

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Improving the odds in discriminating "drug-like" from "non drug-like" compounds.

21 January 2018

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Predicting oral druglikeness by iterative stochastic elimination.

21 January 2018

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Molecular complexity and its impact on the probability of finding leads for drug discovery

21 January 2018

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Functional group contributions to drug-receptor interactions.

21 January 2018

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Is there a difference between leads and drugs? A historical perspective

21 January 2018

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Rapid evaluation of synthetic and molecular complexity for in silico chemistry

21 January 2018

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An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs

21 January 2018

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The influence of drug-like concepts on decision-making in medicinal chemistry

21 January 2018

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Drug discovery in jeopardy

21 January 2018

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Current trends in lead discovery: are we looking for the appropriate properties?

21 January 2018

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Selection criteria for drug-like compounds

21 January 2018

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Identification of biological activity profiles using substructural analysis and genetic algorithms.

21 January 2018

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Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

21 January 2018

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A scoring scheme for discriminating between drugs and nondrugs.

21 January 2018

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Virtual screening—an overview

21 January 2018

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Integrating virtual screening in lead discovery

21 January 2018

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Neural network studies. 1. Comparison of overfitting and overtraining

21 January 2018

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The Problem of Overfitting

21 January 2018

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A Tutorial on Support Vector Machines for Pattern Recognition

21 January 2018

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Model-free drug-likeness from fragments.

21 January 2018

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Toward designing drug-like libraries: a novel computational approach for prediction of drug feasibility of compounds

21 January 2018

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Potential drugs and nondrugs: prediction and identification of important structural features

21 January 2018

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Drug-like index: a new approach to measure drug-like compounds and their diversity

21 January 2018

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Chemical information management in drug discovery: optimizing the computational and combinatorial chemistry interfaces.

21 January 2018

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Discriminating between drugs and nondrugs by prediction of activity spectra for substances (PASS).

21 January 2018

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Simple selection criteria for drug-like chemical matter

21 January 2018

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Descriptors, physical properties, and drug-likeness.

21 January 2018

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Development of a method for evaluating drug-likeness and ease of synthesis using a data set in which compounds are assigned scores based on chemists' intuition

21 January 2018

1 reference

Drug discovery using support vector machines. The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions

21 January 2018

1 reference

A new rapid and effective chemistry space filter in recognizing a druglike database

21 January 2018

1 reference

Classifying 'drug-likeness' with kernel-based learning methods.

21 January 2018

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A large descriptor set and a probabilistic kernel-based classifier significantly improve druglikeness classification.

21 January 2018

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Gradual in silico filtering for druglike substances

21 January 2018

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Drugs and Drug-Like Compounds: Discriminating Approved Pharmaceuticals from Screening-Library Compounds

21 January 2018

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Moving beyond rules: the development of a central nervous system multiparameter optimization (CNS MPO) approach to enable alignment of druglike properties

21 January 2018

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Drug-like properties and the causes of poor solubility and poor permeability

21 January 2018

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Chemical space navigation in lead discovery

21 January 2018

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Escape from flatland: increasing saturation as an approach to improving clinical success

21 January 2018

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The impact of aromatic ring count on compound developability--are too many aromatic rings a liability in drug design?

21 January 2018

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Assessing drug-likeness--what are we missing?

21 January 2018

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Predicting Caco-2 cell permeation coefficients of organic molecules using membrane-interaction QSAR analysis

21 January 2018

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Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors

21 January 2018

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Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration

21 January 2018

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Molecular properties that influence the oral bioavailability of drug candidates

21 January 2018

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Blood-brain barrier permeability considerations for CNS-targeted compound library design

21 January 2018

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Transporter-mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target

21 January 2018

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Characteristic physical properties and structural fragments of marketed oral drugs.

21 January 2018

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21 January 2018

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The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies

21 January 2018

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The signature molecular descriptor. 2. Enumerating molecules from their extended valence sequences.

21 January 2018

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The signature molecular descriptor. 4. Canonizing molecules using extended valence sequences.

21 January 2018

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Substructural analysis. Novel approach to the problem of drug design

21 January 2018

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A statistical-heuristic methods for automated selection of drugs for screening

21 January 2018

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Property distribution of drug-related chemical databases.

21 January 2018

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Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption

21 January 2018

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Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data

21 January 2018

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Drug research: myths, hype and reality

21 January 2018

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ADMET in silico modelling: towards prediction paradise?

21 January 2018

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21 January 2018

A bioavailability score.

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A comparison of physiochemical property profiles of development and marketed oral drugs

21 January 2018

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QSAR model for drug human oral bioavailability.

21 January 2018

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ADME evaluation in drug discovery. 6. Can oral bioavailability in humans be effectively predicted by simple molecular property-based rules?

21 January 2018

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A stochastic algorithm for global optimization and for best populations: a test case of side chains in proteins

21 January 2018

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Exploring the conformational space of cyclic peptides by a stochastic search method

21 January 2018

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Pharmacophore features distributions in different classes of compounds.

21 January 2018

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Tautomerism in computer-aided drug design

21 January 2018

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Application of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database

21 January 2018

1 reference

Medicinal chemistry and the molecular operating environment (MOE): application of QSAR and molecular docking to drug discovery

21 January 2018

1 reference