What does chemoinformatics include?

Modelni tekshirish: Yaratilgan QSAR modelini test ma'lumotlari bilan tekshirish uchun foydalaning. Bu test ma'lumotlari modelning to'g'ri ishlaydiganligini va ta'kidlaydi.

Prognostika: QSAR modeli yordamida yangi kimyoviy komponentlarning faoliyatini aniqlash uchun foydalaning.

Bu qadam-qadam yo'riqnomasi yordamida siz kerakli QSAR modelini yaratishingiz va uning ishlab chiqarilgan modelni o'rganish uchun foydalanishingiz mumkin. QSAR modellari ko'p turdagi kimyoviy va farmatsevtik tadqiqotlarda ishlatiladi va komponentlar, kimyoviy aloqalar, narkotik vositalar, va boshqa kimyoviy modellar o'rganish va aniqlashda yordam bera olishi mumkin. Bu esa o'rganish va kimyoviy tadqiqotni yanada rivojlantirish va optimallashtirishga yordam beradi.

No, QSAR (Quantitative Structure-Activity Relationship) modeling is not typically a free software or program. It involves complex mathematical and statistical modeling, and the tools and software used for QSAR analysis are often specialized and may require a license or subscription.

However, there are some free and open-source software packages and libraries available that researchers and scientists may use for QSAR modeling, although they may not provide all the features and capabilities of commercial tools. Some examples include:

1. 
   RDKit: RDKit is an open-source toolkit for cheminformatics and drug discovery. It includes various functions for chemical structure analysis, but creating complex QSAR models may require additional scripting.
   

Website: RDKit

2. 
   Cheminformatics Tools in Python (ChemPy): ChemPy is a Python library that offers cheminformatics tools, including QSAR modeling capabilities.
   

Website: ChemPy

3. 
   ChemDes: ChemDes is a web-based platform that provides a range of molecular descriptors for QSAR modeling. It's not a standalone software but can be accessed online for descriptor calculation.
   

Website: ChemDes

4. 
   Orange: Orange is a data visualization and analysis tool that includes some machine learning and data mining components, which can be used for simple QSAR modeling tasks.
   

Website: Orange
Please note that while these tools are available for free, they may have limitations compared to commercial QSAR software in terms of functionality and support. Researchers and scientists often use commercial software for more advanced and comprehensive QSAR modeling, but the open-source options can be a good starting point for those with limited budgets or specific needs. Additionally, the availability and features of such software may change over time, so it's a good idea to check their respective websites for the latest information and updates.