VeraChem Description
Founded in 2000, VeraChem LLC aims to enhance the field of computer-aided drug discovery and molecular design by creating advanced computational chemistry techniques that merge innovative basic science with practical applications in research. A key aspect of the company's strategy for product development lies in delivering efficient, high-performance software solutions along with extensive user support. Among the current capabilities of VeraChem's software are predictions for protein-ligand and host-guest binding affinities, rapid and precise calculations of partial atomic charges for drug-like molecules, and the computation of energies and forces utilizing widely-used empirical force fields. Additionally, the software features automatic generation of alternate resonance forms for drug-like compounds, a robust conformational search enabled by the Tork algorithm, and the automatic identification of topological and three-dimensional molecular symmetries. The modular code base of VeraChem’s software packages allows for flexibility and adaptability in meeting diverse research needs, ensuring that users can leverage these tools effectively for their specific applications.
VeraChem Alternatives
Azore CFD
Azore is software for computational fluid dynamics. It analyzes fluid flow and heat transfers. CFD allows engineers and scientists to analyze a wide range of fluid mechanics problems, thermal and chemical problems numerically using a computer. Azore can simulate a wide range of fluid dynamics situations, including air, liquids, gases, and particulate-laden flow. Azore is commonly used to model the flow of liquids through a piping or evaluate water velocity profiles around submerged items. Azore can also analyze the flow of gases or air, such as simulating ambient air velocity profiles as they pass around buildings, or investigating the flow, heat transfer, and mechanical equipment inside a room. Azore CFD is able to simulate virtually any incompressible fluid flow model. This includes problems involving conjugate heat transfer, species transport, and steady-state or transient fluid flows.
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ScriptSure
ScriptSure Cloud ERX is the #1 E-Prescribing application available. ScriptSure combines weekly updates to medications, daily updates to pharmacy lists, full e-prescribing network connectivity, Electronic Prescribing of Controlled Substances (EPCS), web-based access and simple workflow methods to deliver the best in E-Prescribing. Electronic refills, order sets, compound medication order, printing prescriptions, patient reports and audit logs are all included and supported in ScriptSure Cloud ERX. ScriptSure is fully HIPAA compliant. ScriptSure Cloud ERX is the winner of the 2021, 2022 & 2023 Surescripts network White Coat Award for Most Accurate Prescriptions and a total 11-time award winner of this prestigious award.
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Aurora Drug Discovery
Aurora utilizes principles of quantum mechanics and thermodynamics alongside a sophisticated continuous water model to assess the solvation effects on ligand binding affinities. This methodology is significantly different from the traditional scoring functions typically employed for predicting binding affinities. By integrating entropy and aqueous electrostatic contributions directly into the computations, Aurora's algorithms yield far more precise and reliable binding free energy values. The interaction between a ligand and a protein is fundamentally defined by the binding free energy value. This free energy (F) serves as a thermodynamic measure that correlates directly with the experimentally determined inhibition constant (IC50), influenced by factors such as electrostatic interactions, quantum effects, aqueous solvation forces, and the statistical characteristics of the molecules involved. Non-additivity in F arises primarily from two key components: the electrostatic and solvation energy, and the entropy, which together contribute to the complexity of ligand-protein interactions. Understanding these contributions is essential for the accurate prediction of binding affinities in drug design and molecular biology.
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AutoDock
AutoDock is a comprehensive suite comprising automated docking tools that aim to forecast the binding interactions of small molecules, like substrates or potential drugs, with a receptor that has a known three-dimensional structure. Over time, this toolset has undergone various modifications and enhancements to introduce new features, alongside the development of multiple computational engines. The software currently includes two main versions: AutoDock 4 and AutoDock Vina, each serving distinct purposes. Recently, the introduction of AutoDock-GPU has provided a significantly accelerated alternative to AutoDock4, achieving docking speeds that are remarkably hundreds of times faster than the original single-CPU version. AutoDock 4 is fundamentally made up of two core components: autodock, which executes the docking of the ligand onto a series of grids that represent the target protein, and autogrid, which is responsible for generating these grids ahead of time. These atomic affinity grids are not just useful for docking purposes; they can also be visualized to aid researchers, particularly organic synthetic chemists, in crafting more effective binding agents. This visualization capability can help streamline the process of drug design significantly.
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Company Details
Company:
VeraChem
Headquarters:
United States
Website:
www.verachem.com/small-molecules/
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