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Comparison of descriptor spaces for chemical compound retrieval and classification
TLDR
In this paper we compare five different set of descriptors that are currently used for chemical compound classification. Expand
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Frequent Substructure-Based Approaches for Classifying Chemical Compounds
TLDR
This paper presents a substructure-based classification algorithm that decouples the substructure discovery process from the classification model construction and uses frequent subgraph discovery algorithms to find all topological and geometric substructures present in the data set. Expand
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Trends in Chemical Graph Data Mining
TLDR
Mining chemical compounds in silico has drawn increasing attention from both academia and pharmaceutical industry due to its effectiveness in aiding the drug discovery process. Expand
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Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods
TLDR
We present a set of techniques whose goal is to rank or prioritize targets in the context of a given chemical compound so that most targets against which this compound may show activity appear higher in the ranked list. Expand
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Comparing bioassay response and similarity ensemble approaches to probing protein pharmacology
TLDR
We created protein networks based on ligand similarity (Similarity Ensemble Approach or SEA) and ligand bioassay response-data (BARD) using Pfizer internal BioPrint assays. Expand
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Machine learning in drug discovery and development
  • N. Wale
  • Computer Science
  • 1 February 2011
TLDR
In‐silico tools and computational techniques have become an integral part of pharmaceutical research. Expand
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Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
TLDR
We address the problem of scaffold-hopping by developing a set of techniques that measure the similarity between the query and a compound by taking into account additional information beyond their structure-based similarities. Expand
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Acyclic Subgraph Based Descriptor Spaces for Chemical Compound Retrieval and Classification
Abstract : In recent years the development of computational techniques that build models to correctly assign chemical compounds to various classes or to retrieve potential drug-like compounds hasExpand
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Method for effective virtual screening and scaffold-hopping in chemical compounds.
TLDR
We address the problem of scaffoldhopping by developing a set of techniques that measure the similarity between the query and a compound that take into account additional information beyond their structure-based similarities. Expand
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TR 08-035 Target Identification for Chemical Compounds using Target-Ligand Activity data and Ranking based Methods
Drug discovery is an expensive process. It has been estimated that a new drug compound that is introduced in the market after FDA approval carries a cost of approximately $800 million from theExpand
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