Notice

Quantum Bio Solutions는 Schrödinger SW를 기반으로 분자모델링을 통한 신약개발에 필요한
SW 교육 및 In-house DB handling SW를 활용한 High Quality and Focused Library 생성교육을 실시합니다. 주기적인 정기교육과 User의 요청에 의한 1:1 맞춤 교육을 병행하여 User의 기술 애로사항을 해결하여 드립니다.

SCHRÖDINGER 소프트웨어 교육 안내(2018.04.06)

게시자: Quantum Bio Solutions LLC, 2018. 3. 13. 오전 2:26   [ 2018. 3. 13. 오전 2:27에 업데이트됨 ]

다음과 같이 2018-1SmallMoleculeDrug Discovery 교육을 실시하오니 많은 참여 부탁 드립니다.

 

Schedule

Time

Title

 

10:00 ~ 10:30

Registration

Session I

10:30 ~ 12:00

Schrödinger software 2018-1 user interface

 

12:00 ~ 13:00

Lunch

Session II

13:00 ~ 15:00

Receptor based docking calculation - GLIDE

Session III

15:00 ~ 17:00

Pharmacophore modeling - PHASE

 

17:00 ~ 18:00

Q&A

 

l  교육 일정: 20180406 () 10:00 ~ 18:00

l  교육 장소: 고려대 자연계캠퍼스 산학관 1층 화상회의실 (하나스퀘어 주차 가능)

l  신청방법: e-mail 회신(참석자 성명, 소속 및 연락처), 선착순 접수 22명 마감

l  참가비: 15만원 (하나은행 391-910009-09604 ㈜퀀텀바이오솔루션즈)

l  준비 사항:
개인 노트북 및 schrodinger2018-1 사전 설치(http://www.schrodinger.com/downloadcenter/)
평가판 라이선스 설치를 위한 schrodinger_machinfo.txt 파일

Schrodinger 소프트웨어 교육 안내(2016.05.26)

게시자: Quantum Bio Solutions LLC, 2016. 5. 9. 오후 6:28


다음과 같이 Small Molecule Drug Discovery 분자모델링 교육을 실시하오니 많은 참여 부탁 드립니다.

일 정내 용
09:40 ~ 10:00등록
10:00 ~ 12:00Session I. Maestro
 Maestro UI, Frequently Asked Functions
 R-group Analysis
 Scaffold Decomposition
 Auto-QSAR
12:00 ~ 13:30점심
13:30 ~ 15:00Session II. Homology Modeling
 Homology Modeling with Prime
 Protein-Ligand Complex Refinement
 MM-GBSA Binging Affinity
 Antibody Structure Prediction
15:00 ~ 16:30Session III. Small Molecule Docking
 Protein Preparation Wizard
 Receptor Grid Generation with constraint
 Glide Docking with Metal-complex
 e-Pharmacophores

교육 일정: 2016년 5월 26일 (목) 09:40 ~ 16:30
교육 장소: 고려대 자연계캠퍼스 산학관 1층 화상회의실 (하나스퀘어 주차 가능)
신청 방법: e-mail 회신 (참석자 성명, 소속 및 연락처)
참가비: 10만원 (하나은행 391-910009-09604 ㈜퀀텀바이오솔루션즈)
준비 사항: 개인 노트북 및 schrodinger2016-1 사전 설치 (http://www.schrodinger.com/downloadcenter/ )

Schrödinger 소프트웨어 웹 세미나 안내: 2nd European Life Science Bootcamp

게시자: Quantum Bio Solutions LLC, 2016. 4. 17. 오후 10:42


2nd European Life Science Bootcamp 웹 세미나를 Schrödinger 소프트웨어 홈페이지의 아래 링크에서 동영상 및 슬라이드로 보실 수 있습니다.


Idea Generation Using Protein-Ligand Database (PLDB)
- Using PLDB to store and query structural data
- Statistical analysis of protein-ligand interactions
- Analysis of protein families, such as kinases
- Visualization of PLDB search results in Maestro


Navigating BioLuminate for PyMOL Users: A Practical Approach
- PyMOL-like features in the BioLuminate interface
- Basic rendering and visualization using BioLuminate
- Analyzing protein sequences
- Beyond visualization: homology modeling, in silico mutagenesis and protein-protein docking
- BioLuminate Command Line Options


Communicating your Research Results using PyMOL
- No static images! Including PyMOL visualizations in your next PowerPoint presentation
- Rendering movies using PyMOL
- Recent PyMOL improvements and new features at a glance



Practical Aspects of QM Calculations in Life Science Applications
- Choosing parallel settings for optimal throughput
- Selecting appropriate basis sets and functionals
- Automated transition state search for reactivity predictions and mechanistic studies
- pKa predictions taking account of multiple conformations


Protein Flexibility: Docking, Induced Fit Docking and Molecular Dynamics
- Overview of docking with Glide
- Automating virtual screening with Virtual Screening Workflow
- Factors contributing to protein flexibility and dealing with them in our Suite
- Loop modeling with Prime, Induced Fit Docking protocol and setup
- Introduction to protein flexibility and dynamics


SARvision: A Simple Tool to Organize and Visualize Your SAR
- Sort data efficiently according to chemical classes
- Understand the value of R-group and RxR group tables
- Visualize SAR data with scaffold plots
- Compare substituent effects across chemical classes
- Learn a strategy to enhance your chemical library


Case Studies in Molecular Dynamics and Enhanced Sampling Methods
- Introduction to Metadynamics
- Application to p38-alpha glycine flip
- Applications to small molecules conformational sampling
- Applications to small molecules membrane permeability
- Beyond metadynamics

Schrödinger 소프트웨어 웹 세미나 안내: Lead Optimization with FEP+

게시자: Quantum Bio Solutions LLC, 2016. 3. 28. 오전 1:21


Schrödinger 소프트웨어의 세미나 웹페이지에서 Lead Optimization with FEP+ 웹 세미나를 아래 링크에서 동영상 및 슬라이드로 보실 수 있습니다.

주제: Lead Optimization with FEP+

발표자: Dr. Thijs Beuming - Research Leader, Applications Science

요약:
Achieving highly potent binding, while maintaining a host of other ligand properties required for safety and biological efficacy, is a primary objective of small molecule drug discovery. During the past decades, free energy calculations have benefited from improved force fields and sampling algorithms, as well as the advent of low cost and highly efficient GPUs. Such developments have enabled free energy calculations to yield accurate binding free energy predictions. Here, we describe an FEP protocol that achieve the accuracy, reliability, ease of use, and throughput needed for such calculations to impact lead optimization in a drug discovery setting.

Schrödinger 소프트웨어 웹 세미나 안내: 1st European Materials Science Bootcamp

게시자: Quantum Bio Solutions LLC, 2016. 3. 20. 오후 11:14


Schrödinger 소프트웨어에서 3월 초에 진행하였던 아래의 1st European Materials Science Bootcamp 웹 세미나를 아래 링크에서 동영상으로 보실 수 있습니다.


Schrödinger Materials Science: Overview
• Structure builders and combinatorial chemistry
• Computational methods
• Results analysis and visualisation


Modelling Organic Optoelectronic Materials
• Virtual screening principles
• Optoelectronic properties


Modelling Polymer Properties
• Linear, cross-linked, and dendrimer polymers
• Morphological properties
• Thermophysical and mechanical properties


Modelling Stability and Degradation for Pharmacological Applications
• Modelling chemical stability
• Solubility
• Glass transition

Schrödinger Software 웹 세미나 안내 (2016.3.4)

게시자: Quantum Bio Solutions LLC, 2016. 2. 23. 오전 6:01


Schrödinger 소프트웨어에서 웹 세미나를 아래와 같이 실시하오니 관심있는 분들의 많은 참여 바랍니다.

주제: Quantum Chemical Discovery, Analysis, and Optimization of Reactivity in Homogeneous Catalysis with the Materials Science Suite

발표자: Dr. Art Bochevarov - Product Manager, QM Technology 
             Dr. Thomas Mustard - Postdoctoral Researcher, Materials Science

일정 (한국 시간): 2016. 3. 4. (금) 오전 3시


요약: 
First-principles simulation has become a reliable tool for the prediction of structures, chemical mechanisms, and reaction energetics for the fundamental steps in homogeneous catalysis. Details of reaction coordinates for competing pathways can be elucidated to provide the fundamental understanding of observed catalytic activity, selectivity, and specificity. Such predictive capability raises the possibility for computational discovery and design of new single-site catalysts with enhanced properties.
 
Interactive studies characterizing critical point structures controlling catalyst performance can give insight into ligand-metal structure-property relationships informing development efforts. Automated enumeration of ligand libraries and quantum mechanical analysis of reaction energies opens a new mode of computational discovery. Recent in-house advances in automated location of transition-states, promises to improve the efficiency and accessibility of computational tools to analyze reactive systems.
 
In this presentation, Dr. Mustard and Dr. Bochevarov provide an overview of the application of the DFT-engine Jaguar and associated workflows, within the Schrödinger Materials Science Suite, to homogeneous catalyst analysis and design.

Schrödinger Software 웹세미나 안내(2015.12.3)

게시자: Quantum Bio Solutions LLC, 2015. 12. 7. 오전 3:14   [ 2015. 12. 7. 오전 3:23에 업데이트됨 ]

Schrödinger 웹페이지 (https://www.schrodinger.com/seminarcenter/57) 에서 12월 3일 진행하였던 아래 내용의 웹 세미나 내용을 슬라이드 및 동영상으로 보실 수 있습니다. 

주제: Structure-Based Biologics Protein Drug Design using BioLuminate

발표자: Dr. David A Pearlman
Senior Scientist & BioLuminate Product Manager

요약:
Recent computational advances within BioLuminate, Schrödinger's biologics design platform, hold significant promise both for improved prediction of antibody structure from sequence, and for the ability to precisely calculate physically relevant properties such as affinity and stability for antibodies and other proteins. When combined with additional theoretical approaches to identify potential liabilities such as aggregation propensity and immunogenicity, we can use these tools to optimize a lead protein drug candidate and triage among multiple potential leads.

Schrödinger Software 웹세미나 안내(2015.10.29)

게시자: Quantum Bio Solutions LLC, 2015. 11. 3. 오전 12:15   [ 2015. 11. 3. 오전 12:20에 업데이트됨 ]

Schrödinger Software 웹페이지 (https://www.schrodinger.com/seminarcenter/57) 에서 10월 29일 진행하였던 아래 내용의 웹 세미나 내용을 슬라이드 및 동영상으로 보실 수 있습니다. 

주제: Virtual Screening with Glide

발표자: Dr. Thijs Beuming
Research Leader, Applications Science

요약:
The widespread use of combinatorial chemistry and high-throughput screening (HTS) in the pharmaceutical and biotechnology industries means that large numbers of compounds can now routinely be investigated for biological activity. However, screening large chemical libraries remains an expensive and time-consuming process, with significant rates of both false positives and false negatives. In this presentation, Dr. Thijs Beuming will demonstrate how Glide can be used in virtual screening studies for efficiently enriching compound libraries using extensive sampling and advanced scoring algorithms. This webinar is an excellent opportunity for new users to learn about the basics of using Glide and for long-time users to learn some new tips and tricks.

Schrödinger Software 웹 세미나 안내(2015.10.25)

게시자: Quantum Bio Solutions LLC, 2015. 10. 22. 오후 9:46   [ 2015. 11. 12. 오후 7:03에 업데이트됨 ]

안녕하세요. Schrödinger Software의 한국파트너사인 퀀텀바이오솔루션즈입니다.

Schrödinger Software의 웹페이지 (https://www.schrodinger.com/seminarcenter/58) 에서 1021일 진행하였던 아래 내용의 웹 세미나 내용을 동영상으로 보실 수 있습니다.


주제: Cheminformatics-based Property Predictions and Virtual Screening for Organic Electronic Materials and Polymers (USA)

발표자: Dr. Shaun Kwak

Senior Applications Scientist

 

요약:

There is a pressing need for low-cost, informatics-based modeling solutions for developing novel materials solutions to rapidly explore the vast chemical space and advise experimental efforts. In this webinar, 

Dr. Kwak will review the key functionalities of Materials Science Suite’s fast and user-friendly cheminformatics toolsets for the discovery and design of new materials solutions. 

The talk will also discuss the new feature of the suite where pre-built regression models deliver accurate predictions for thermophysical, chemical, and optical properties of linear polymers nearly instantaneously.

From multiple examples of cheminformatics-based property predictions and screenings with quick turnaround over a wide chemical space, it becomes clear that an intuitive and easy-to-access interface to advanced, 

chemically aware regression methods provide an effective in silico design scheme for an expansive selection of applications.

Schrödinger Software 웹 세미나 안내 (2015.08.27)

게시자: Quantum Bio Solutions LLC, 2015. 8. 22. 오후 5:51   [ 2015. 8. 22. 오후 5:59에 업데이트됨 ]

Schrödinger Software에서 웹 세미나를 아래와 같이 실시하오니 관심있는 분들의 많은 참여 바랍니다.


주제: Atomistic Simulation and Property Prediction for Polymers Using the Schrödinger Materials Science Suite (Europe)

발표자: Dr. Jacob Gavartin - Senior Scientist

일정 (한국 시간): 2015. 8. 27. (목) 오후 11시


요약: 
Advances in the speed and accuracy of molecular dynamics (MD) simulations, due to high performance computing (CPU/GPU), 
efficient algorithms and modern force fields, have increased the utility of classical simulation in academic and industrial labs. 
User-friendly model builders and automated molecular dynamics workflows benefits both expert and non-experts 
and allows much broader adoption of MD simulation technology. 
Polymers represent a class of materials for which simulation can have significant impact leading to accelerated development. 
In this presentation, we will provide an introduction and overview of key capabilities for polymer simulation 
within the Schrödinger Materials Science Suite; highlighting builders, MD simulation workflows 
and prediction of thermophysical properties and data analysis.

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