The knowledge and expertise of the computational chemist is typically in high demand across the organization. Whether it is identifying a new molecular entity for drug discovery, optimizing a lead compound or applications in materials research, the findings are crucial to you and your company’s success. Challenges can range from accessing relevant data and running calculations relying on validated science, to sharing results within the organization.
Discover how Accelrys products and solutions can help you save time and focus on what is most important -- aiding in the design of new drugs and materials.
Pipeline PilotCollect, mine and analyze data and share it across the organization. Learn about our MedChem Sample App for computational chemists below.
Discovery StudioAccess a variety of interactive and workflow based protocols to perform computational chemistry tasks, including 2D and 3D descriptor calculations, alignment, QSAR and pharmacophore model generation.
materials StudioStudy molecules or crystals, create complex structures, predict kinetic and thermodynamic properties, and visualize results within this materials modeling and simulation environment.
Pipeline Pilot Collections for Computational Chemists:
admet CollectionCalculate predicted absorption, distribution, metabolism, excretion and toxicity (ADMET) properties for collections of molecules.
Chemistry CollectionProfile, filter and manipulate molecules, calculate properties and fingerprints, design libraries and select compounds for acquisition with this comprehensive suite of capabilities for the manipulation of chemical information.
chemmining Collection Create searchable databases of structures found in abstracts, patents, and internal documents.
modeling Collection Leverage this set of learning and data modeling tools, statistical filters, and clustering components optimized for large real-world data sets.
Advanced Data Modeling Collection Perform rapid data mining experiments, visualize trees and determine samples with the best trade-off of values with the Recursive Partitioning and Pareto Optimization components.
R Statistics Collection Implement statistical methods for data manipulation, clustering, learning, and data analysis.
MedChem WorkbenchCollaborate with scientists on projects, deploy common workflows to colleagues and share your expertise with others, while saving time for yourself. This Sample App is built on Pipeline Pilot, our scientific informatics platform.
QSAR WorkbenchThe Accelrys QSAR Workbench is a web-based solution that enables the rapid development, validation and deployment of QSAR models in an automated fashion by all members of the computational chemistry team. Built on the Pipeline Pilot platform, the QSAR Workbench utilizes native QSAR methods and easily integrates with other statistical tools. Each step in QSAR model development is encapsulated in discrete protocols, ensuring that the best practices of the statistical experts are accurately captured and repeated. The QSAR Workbench reduces modeling time from days to hours and enables chemists to make faster, better decisions.
Learn more about our offerings for the computational chemist with these resources.