Kaixian Chen

Bio: Kaixian Chen is an academic researcher from Chinese Academy of Sciences. The author has contributed to research in topics: Virtual screening & Docking (molecular). The author has an hindex of 47, co-authored 380 publications receiving 9209 citations. Previous affiliations of Kaixian Chen include Shanghai University & East China University of Science and Technology.

Benzopyran compounds, process for preparing the same and their use

Abstract: The invention relates to the benzopyran compounds of formula (I), or the salts thereof, in which, the bond between 3 and 4 positions is a single or double bond; R 1 represents a hydrogen atom or a C 1-6 alkyl that can be substituted; R 2 represents a hydrogen atom, a C 1-6 alkyl that can be substituted or an aromatic carbocyclic or aromatic heterocyclic group that can be substituted The invention also relates to a process for preparing such compounds or their salts as well as the use of such compounds or their salts in the preparation of the medicine against type II diabetes mellitus

A Simple and Convenient Copper-Catalyzed Tandem Synthesis of Quinoline-2-carboxylates at Room Temperature.

Abstract: We developed a simple and convenient copper-catalyzed method for the synthesis of quinoline-2-carboxylate derivatives through sequential intermolecular addition of alkynes onto imines and subsequent intramolecular ring closure by arylation. The efficiency of this system allowed the reactions to be carried out at room temperature.

Aldehyde and preparation and application thereof

Abstract: The present invention relates to the fields of medicinal chemistry and pharmacotherapy, and specifically relates to a compound represented by general formula (I). The compound is used as an enterovirus protease inhibitor, and also exerts a significant inhibitory activity on a main protease of a coronavirus (such as SARS), and can be used to treat related diseases. This invention also relates to a preparation method, pharmaceutical composition, pharmaceutical salt, enantiomorph, diastereomer, and racemic mixture of the compound.

Quantum chemical investigation on solvation of Ginkgolides

Abstract: Great attention has been paid to ginkgolides in modem medical science due to their special medicinal functions. Ginkgolides can be used to treat asthma and tracheitis, etc. Pharmacological studies indicated that ginkgolides are potent antagonists of platelet activating factor (PAF). We have calculated the molecular structures and electronic structures of ginkgolides in hexadecane solution and aqueous solution with AM1 -SM1 method. The results provided a model of hydrophobicity and hydrogen bonds for ginkgolides interacting with PAF.

Fluorine-substituted cyclopropylamine compound, preparation method thereof, pharmaceutical composition containing fluorine-substituted cyclopropylamine compound and application of fluorine-substituted cyclopropylamine compound

Abstract: The invention relates to the fields of medicinal chemistry and drug therapeutics, in particular to a compound as shown in general formula I, the racemate of the compound, the R-isomer of the compound, the S-isomer of the compound, the medicinal salt of the compound, the mixture of the racemate, the R-isomer, the S-isomer and the medicinal salt, a preparation method of the compound, a pharmaceutical composition containing the compound and application of the compound serving as a lysine specific demethylase 1 (LSD1) inhibitor. The invention further discloses application of the fluorine-substituted cyclopropylamine compound in cancer treatment.

Pattern Recognition and Machine Learning

Abstract: Probability Distributions.- Linear Models for Regression.- Linear Models for Classification.- Neural Networks.- Kernel Methods.- Sparse Kernel Machines.- Graphical Models.- Mixture Models and EM.- Approximate Inference.- Sampling Methods.- Continuous Latent Variables.- Sequential Data.- Combining Models.

“Bioinformatics” 특집을 내면서

Abstract: BIOE 402. Medical Technology Assessment. 2 or 3 hours. Bioentrepreneur course. Assessment of medical technology in the context of commercialization. Objectives, competition, market share, funding, pricing, manufacturing, growth, and intellectual property; many issues unique to biomedical products. Course Information: 2 undergraduate hours. 3 graduate hours. Prerequisite(s): Junior standing or above and consent of the instructor.

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

Abstract: A new coronavirus, known as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is the aetiological agent responsible for the 2019–2020 viral pneumonia outbreak of coronavirus disease 2019 (COVID-19)1–4. Currently, there are no targeted therapeutic agents for the treatment of this disease, and effective treatment options remain very limited. Here we describe the results of a programme that aimed to rapidly discover lead compounds for clinical use, by combining structure-assisted drug design, virtual drug screening and high-throughput screening. This programme focused on identifying drug leads that target main protease (Mpro) of SARS-CoV-2: Mpro is a key enzyme of coronaviruses and has a pivotal role in mediating viral replication and transcription, making it an attractive drug target for SARS-CoV-25,6. We identified a mechanism-based inhibitor (N3) by computer-aided drug design, and then determined the crystal structure of Mpro of SARS-CoV-2 in complex with this compound. Through a combination of structure-based virtual and high-throughput screening, we assayed more than 10,000 compounds—including approved drugs, drug candidates in clinical trials and other pharmacologically active compounds—as inhibitors of Mpro. Six of these compounds inhibited Mpro, showing half-maximal inhibitory concentration values that ranged from 0.67 to 21.4 μM. One of these compounds (ebselen) also exhibited promising antiviral activity in cell-based assays. Our results demonstrate the efficacy of our screening strategy, which can lead to the rapid discovery of drug leads with clinical potential in response to new infectious diseases for which no specific drugs or vaccines are available. A programme of structure-assisted drug design and high-throughput screening identifies six compounds that inhibit the main protease of SARS-CoV-2, demonstrating the ability of this strategy to isolate drug leads with clinical potential.

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

Abstract: This report describes a number of substructural features which can help to identify compounds that appear as frequent hitters (promiscuous compounds) in many biochemical high throughput screens. The compounds identified by such substructural features are not recognized by filters commonly used to identify reactive compounds. Even though these substructural features were identified using only one assay detection technology, such compounds have been reported to be active from many different assays. In fact, these compounds are increasingly prevalent in the literature as potential starting points for further exploration, whereas they may not be.