An integrated suite of modeling tools that empower scientists in structure- and property-based drug design. (Q54275024)

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6 March 2020

title

An integrated suite of modeling tools that empower scientists in structure- and property-based drug design (English)

1 reference

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6 March 2020

1 reference

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6 March 2020

Jianwen A Feng

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6 March 2020

Ignacio Aliagas

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6 March 2020

Philippe Bergeron

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6 March 2020

Jeff M Blaney

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6 March 2020

Erin K Bradley

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6 March 2020

Man-Ling Lee

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6 March 2020

Daniel F Ortwine

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6 March 2020

Vickie Tsui

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6 March 2020

Johnny Wu

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6 March 2020

Alberto Gobbi

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6 March 2020

publication date

29 April 2015

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Journal of Computer - Aided Molecular Design

6 March 2020

published in

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volume

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issue

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page(s)

511-523

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DEGAS: sharing and tracking target compound ideas with external collaborators

6 March 2020

cites work

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Lead identification of novel and selective TYK2 inhibitors

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Lead optimization of a 4-aminopyridine benzamide scaffold to identify potent, selective, and orally bioavailable TYK2 inhibitors

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Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

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A critical assessment of docking programs and scoring functions

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Essential considerations for using protein-ligand structures in drug discovery.

21 January 2018

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The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures.

21 January 2018

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Mechanism of activation of the RAF-ERK signaling pathway by oncogenic mutations of B-RAF

21 January 2018

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The structure of CDK8/CycC implicates specificity in the CDK/cyclin family and reveals interaction with a deep pocket binder

21 January 2018

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CDK8 is a colorectal cancer oncogene that regulates beta-catenin activity

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Revving the Throttle on an oncogene: CDK8 takes the driver seat

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Comprehensive analysis of kinase inhibitor selectivity

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Rational design of inhibitors that bind to inactive kinase conformations

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Comparison of topological, shape, and docking methods in virtual screening.

21 January 2018

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Getting physical in drug discovery: a contemporary perspective on solubility and hydrophobicity

21 January 2018

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Physicochemical and DMPK in silico models: facilitating their use by medicinal chemists

21 January 2018

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A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery

21 January 2018

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Physicochemical drug properties associated with in vivo toxicological outcomes: a review

21 January 2018

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Moving beyond rules: the development of a central nervous system multiparameter optimization (CNS MPO) approach to enable alignment of druglike properties

21 January 2018

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

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Significant species difference in amide hydrolysis of GDC-0834, a novel potent and selective Bruton's tyrosine kinase inhibitor

21 January 2018

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The design and identification of brain penetrant inhibitors of phosphoinositide 3-kinase α.

21 January 2018

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Discovery of highly potent, selective, and brain-penetrable leucine-rich repeat kinase 2 (LRRK2) small molecule inhibitors

21 January 2018

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Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database

21 January 2018

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Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

21 January 2018

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A medicinal chemist's guide to molecular interactions

21 January 2018

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Development and validation of a genetic algorithm for flexible docking

21 January 2018

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Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

21 January 2018

1 reference

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Finding the sweet spot: the role of nature and nurture in medicinal chemistry

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25921252

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25921252

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Torsion angle preference and energetics of small-molecule ligands bound to proteins

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/25921252

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S10822-015-9845-4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25921252%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/FengABBBKLOTWG15

6 March 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

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