CompuDrug

CompuDrug is a niche software corporation which has been specializing in developing and generating ADME and drug discovery software for the past two decades.

Since 1983, CompuDrug has been focussing on ADME prediction and physicochemical data calculation for drug discovery.

Major pharmaceutical, biotechnological and agrochemical research firms, as well as a large number of universities and governmental institutes throughout the world use CompuDrug softwares in their daily research and developmental practices to accelerate their drug and agrochemical discovery processes and to support regulatory or environmental decisions.

ADMEWORKS Predictor

ADMEWORKS Predictor is a high-speed virtual (in silico) screening system intended for simultaneous evaluation of the ADMET properties of compounds. It complements existing in silico technologies for evaluating pharmacological properties. Simultaneous evaluation of the pharmacological as well as the ADMET properties of compounds is useful in the discovery phase to produce balanced quality hits, and also in the lead optimization phase to lessen the occurrence of faulty leads. ADMEWORKS Predictor also makes it possible to prioritize while simultaneously evaluating these properties. By freely ranking the properties according to their relative importance, ADMEWORKS Predictor allows for a more focused screening of compounds, stressing only the properties that are of highest interest.

ADMEWORKS Predictor seamlessly integrates with ADMEWORKS ModelBuilder (optional product), which allows creation of customized models to be used for the prediction of compound properties. ADMEWORKS ModelBuilder is a tool dedicated to the building of mathematical models that can later be used for predicting various chemical and biological properties of compounds. A set of data on molecular structures and their respective experimental values of the property of interest is a prerequisite for every model building. Two types of models can be built using systems: Qualitative (Discriminant Function) and Quantitative (Multiple Linear Regression).

ADMEWORKS Predictor also provides support for legacy systems and models through a comprehensive interface, and is highly scalable as it allows integration with other third party computational tools.

CODESSA

CODESSA 是佛罗里达大学开发的计算化学多元定量结构活性性质的统计分析和预测程序。它是一个高级的，具有全面描述符的定量构效关系（QSAR）和定量构性关系（QSPR）程序，该程序将AMPAC 和其它QM 程序与实验数据关联在一起。这些程序一起，使得研究者能回答一些重要的问题。无论在学术领域还是在商业领域，一些已经发表的文章显示了。

CODESSA 描述符选择对话框

CODESSA 实验数据和计算数据的比对图

CODESSA 主要功能

1. 计算几何、拓扑、量子化学和电子参数等数百种描述符
2. 计算电子分子轨道和有机分子中的能级
3. 计算预测如气相色谱的保留顺序
4. 计算聚合物的玻璃化温度
5. 计算临界胶束浓度，毒性，沸/熔点，以及闪点等性质

Cell Illustrator

Cell Illustrator is a software tool that enables biologists to draw, model, elucidate and simulate complex biological processes and systems. It has outstanding drawing capabilities, moreover it allows researchers to model metabolic pathways, signal transduction cascades, gene regulatory pathways as well as dynamic interactions of various biological entities such as genomic DNA, mRNA and proteins.

Cell Illustrator models are used to visualize biological pathways, interpret experimental data and test hypotheses. In addition, it provides researchers with model diagrams of publication quality and simulation result charts.