Molecular discovery often involves identification of the best functional groups (substituents) on a scaffold. When multiple substitution sites are present, the number of possible substituent combinations can be very large. This article introduces a strategy for efficiently optimizing the substituent combinations by iterative rounds of compound sampling, substituent reordering to produce the mos...

Large-scale transformer-based methods are gaining popularity as a tool for predicting the properties of chemical compounds, which is central importance to drug discovery process. To accelerate their development and dissemination among community, we releasing HuggingMolecules -- an open-source library, with simple unified API, that provides implementation several state-of-the-art transformers mo...

A quantitative structure-property relationship (QSPR) analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP), n-octanol-water partition coefficient (lg P(OW)), water solubility (lg W) and the chromatographic retention indices (RI) on different polar stationary phases. In order to investigate the quantitative structure-property relationship ...

in this work, a molecular dynamics simulation of the transport of water - methanol mixture through the single wall carbon nanotube (swcnt) is reported. methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is as an intermediate between polar and strongly polar molecules. some physical properties of the methanol-water mixture such as r...

We have searched for chemical transformations that improve drug development-relevant properties within a given class of active compounds, regardless of the compounds they are applied to. For different compound data sets, varying numbers of frequently occurring data set-dependent transformations were identified that consistently induced favorable changes of selected molecular properties. Sequenc...

right of private property is of the most important individual rights of society that lies in the heart of private law. in islamic law protection of property as one of the five goals of fighhe, that is, protection of sagacity, religion, generation and self, is to be stipulated. based on article 140 of civil code the process of property acquisition is restricted to four cases. on the other hand, ...

In this work, a molecular dynamics simulation of the transport of water - methanol mixture through the single wall carbon nanotube (SWCNT) is reported. Methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is as an intermediate between polar and strongly polar molecules. Some physical properties of the methanol-water mixture such as r...