Recent applications of deep learning and machine intelligence on in silico drug discovery: methods, tools and databases
The identification of interactions between drugs/compounds and their targets is crucial for
the development of new drugs. In vitro screening experiments (ie bioassays) are frequently …
the development of new drugs. In vitro screening experiments (ie bioassays) are frequently …
Quantum machine learning for chemistry and physics
Machine learning (ML) has emerged as a formidable force for identifying hidden but
pertinent patterns within a given data set with the objective of subsequent generation of …
pertinent patterns within a given data set with the objective of subsequent generation of …
Computer-assisted retrosynthesis based on molecular similarity
We demonstrate molecular similarity to be a surprisingly effective metric for proposing and
ranking one-step retrosynthetic disconnections based on analogy to precedent reactions …
ranking one-step retrosynthetic disconnections based on analogy to precedent reactions …
Merging ligand-based and structure-based methods in drug discovery: An overview of combined virtual screening approaches
Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …
of computational approaches, which are generally classified as ligand-based (LB) and …
Do natural resources play a role in economic development? Role of institutional quality, trade openness, and FDI
J Wang, J Yang, L Yang - Resources Policy, 2023 - Elsevier
The decline in environmental quality is influenced by natural resource use, which, in turn,
affects economic growth. The Sustainable Development Goal (SDG) has helped bring …
affects economic growth. The Sustainable Development Goal (SDG) has helped bring …
The role of institutional quality, renewable energy development and trade openness in green finance: Empirical evidence from South Asian countries
J Xu, M Moslehpour, TK Tran, KC Dinh, TQ Ngo… - Renewable Energy, 2023 - Elsevier
By considering the significant role economic growth has played in environmental function
between 1990 and 2019, this paper examines the relationships between renewable energy …
between 1990 and 2019, this paper examines the relationships between renewable energy …
Descriptors and their selection methods in QSAR analysis: paradigm for drug design
AU Khan - Drug discovery today, 2016 - Elsevier
Highlights•A few newly introduced molecular descriptors were discussed.•Various
computational approaches to calculate the descriptors are listed.•We described several …
computational approaches to calculate the descriptors are listed.•We described several …
Rigorous free energy simulations in virtual screening
Virtual high throughput screening (vHTS) in drug discovery is a powerful approach to identify
hits: when applied successfully, it can be much faster and cheaper than experimental high …
hits: when applied successfully, it can be much faster and cheaper than experimental high …
SuperPred: update on drug classification and target prediction
J Nickel, BO Gohlke, J Erehman… - Nucleic acids …, 2014 - academic.oup.com
The SuperPred web server connects chemical similarity of drug-like compounds with
molecular targets and the therapeutic approach based on the similar property principle …
molecular targets and the therapeutic approach based on the similar property principle …
vNN web server for ADMET predictions
P Schyman, R Liu, V Desai, A Wallqvist - Frontiers in pharmacology, 2017 - frontiersin.org
In drug development, early assessments of pharmacokinetic and toxic properties are
important stepping stones to avoid costly and unnecessary failures. Considerable progress …
important stepping stones to avoid costly and unnecessary failures. Considerable progress …