Track 4 : eChemistryソリューション

eChemistry Solutions

多様性指向化学ライブラリを利用したプライマリスクリーンにおける調査活動

José S Duca, Ph.D., Principal Scientist, Schering-Plough Research Institute

公共データベースを利用した小分子ライブラリの大規模ゲノム注釈

This talk will explore how the Broad Institute Chemical Biology and Novel Therapeutics platforms are creating chemical libraries using diversity-oriented synthesis and are performing high throughput screening on those libraries using phenotypic, cell-based screens to look for potential leads and probe compounds. This approach allows projects to begin with a much richer data set and enables more intelligent design of follow-up studies. Data generated within the platform are made publicly available through our website, Chembank, which also provides a rich tools for cross-sectional analysis of screening data.

David DeCaprio, Director of Informatics, Chemical Biology and Novel Therapeutics, Broad Institute/MIT

CONTOUR: 創薬プラットフォーム

The recent rapid expansion of the NIH PubChem database provides an opportunity to link existing biological databases with compound catalogs and provides relevant information that potentially could improve the information garnered from large-scale screening efforts. We will demonstrate an annotation pipeline based on integrating multiple databases. We will also discuss how annotations can be applied to in-house HTS databases in identifying signature biological inhibition profiles of interest and expediting the assay validation process. The automated annotation of thousands of screening hits in batch is becoming feasible and has the potential to play an essential role in the hit-to-lead decision making process.

Yingyao Zhou, Ph.D., Director of Informatics, Genomics Institute of the Novartis Research Foundation

Canvasの紹介: Schrödingerの新ケミインフォマティクスプラットフォーム

The successful application of cheminformatics tools in drug discovery requires not only the right science but also the right integration. Schrödinger has developed a new cheminformatics platform, Canvas, which has a wealth of modular cheminformatics tools with an open API so they can be easily integrated with existing interfaces, such as the open source workflow tool KNIME, or used through the Canvas interface.

B. Woody Sherman, Ph.D., Director of Applications Science, Schrödinger, Inc.

溶解度と凝集のプロファイリングのための生体高分子シーケンスに適用されるマシンラーニング

We will demonstrate SeqR’s application of machine learning to biopolymer sequence data to generate models with practical sequence profiling capabilities. Although the technology is applicable to many areas, this presentation will focus primarily on predictive models for solubility and aggregation relevant to biotherapeutics. The method has been highly optimized for whole genome mining, sequence optimization, and SAR analysis efforts. The evolution of the technology will be described, from prototyping to enterprise deployment and beyond.

Robert Feinstein, Ph.D., VP & CSO, Kelaroo, Inc.

Lead-Hoppingを超えて

When "lead-hopping", to identify for example a backup series, recent head-to-head comparisons indicate that ligand shape similarity searching is significantly more effective than docking or Tanimoto 2D fingerprints.

This finding is one of several enhanced drug discovery capabilities that the topomer technologies are enabling: exhaustive searching of 10^20 synthetically more accessible structures, in hours; robust and automatable 3D-QSAR based optimization of biological profiles; computationally addressing synthetic cost as well as biological benefit; and, improved forecasting of off-target biological responses. This talk will explore newly available cheminformatics approaches that offer a wide range of relatively well validated benefits to the different stages of a drug discovery project.

Richard Cramer, Ph.D., Chief Scientific Officer, Tripos

CDK2阻害因子による構造ベースの創薬

CONTOUR was developed with the concept of creating a new generation of structure-based design technology tightly integrated with medicinal chemistry. It allows us to generate thousands of possible novel designs and visualize most relevant ones with chemists. The goals of the design are to generate novel ideas, explore wide range of chemistries, assess synthetic feasibility, increase potency and selectivity, minimize off-target activity, and design against metabolic activation and toxic liabilities. We will discuss our technology platform, and its application to the therapeutic programs.

Suresh Singh, Director, Computational Drug Design, Vitae Pharmaceuticals